tert-butyl 4-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[4-(cyclopropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropanesulfonyl chloride;N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]phenyl]cyclopropanesulfonamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide

C95H117B2Cl2N13O18S7 — CID 161443241

About tert-butyl 4-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[4-(cyclopropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropanesulfonyl chloride;N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]phenyl]cyclopropanesulfonamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide

tert-butyl 4-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[4-(cyclopropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropanesulfonyl chloride;N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]phenyl]cyclopropanesulfonamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide (PubChem CID 161443241) has the molecular formula C95H117B2Cl2N13O18S7 and a molecular weight of 2046.05 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[4-(cyclopropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropanesulfonyl chloride;N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]phenyl]cyclopropanesulfonamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: tert-butyl 4-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[4-(cyclopropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropanesulfonyl chloride;N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]phenyl]cyclopropanesulfonamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide
• PubChem CID: 161443241
• Molecular Formula: C95H117B2Cl2N13O18S7
• Molecular Weight: 2046.05 g/mol
• Exact Mass: 2043.62
• IUPAC Name: tert-butyl 4-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[4-(cyclopropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropanesulfonyl chloride;N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]phenyl]cyclopropanesulfonamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cc3ncnc(-c4ccc(NS(=O)(=O)C5CC5)cc4)c3s2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc3ncnc(Cl)c3s2)CC1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.CC1(C)OB(c2ccc(NS(=O)(=O)C3CC3)cc2)OC1(C)C.O=C(O)C1CC1.O=S(=O)(Cl)C1CC1.O=S(=O)(Nc1ccc(-c2ncnc3cc(C4=CCNCC4)sc23)cc1)C1CC1
• InChI: InChI=1S/C25H28N4O4S2.C20H20N4O2S2.C16H18ClN3O2S.C15H22BNO4S.C12H18BNO2.C4H6O2.C3H5ClO2S/c1-25(2,3)33-24(30)29-12-10-16(11-13-29)21-14-20-23(34-21)22(27-15-26-20)17-4-6-18(7-5-17)28-35(31,32)19-8-9-19;25-28(26,16-5-6-16)24-15-3-1-14(2-4-15)19-20-17(22-12-23-19)11-18(27-20)13-7-9-21-10-8-13;1-16(2,3)22-15(21)20-6-4-10(5-7-20)12-8-11-13(23-12)14(17)19-9-18-11;1-14(2)15(3,4)21-16(20-14)11-5-7-12(8-6-11)17-22(18,19)13-9-10-13;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;5-4(6)3-1-2-3;4-7(5,6)3-1-2-3/h4-7,10,14-15,19,28H,8-9,11-13H2,1-3H3;1-4,7,11-12,16,21,24H,5-6,8-10H2;4,8-9H,5-7H2,1-3H3;5-8,13,17H,9-10H2,1-4H3;5-8H,14H2,1-4H3;3H,1-2H2,(H,5,6);3H,1-2H2
• InChIKey: VZOGDLQCNFVVQK-UHFFFAOYSA-N
• XLogP: 17.95
• TPSA: 421.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2046.05
LogP ≤ 5	17.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[4-(cyclopropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropanesulfonyl chloride;N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]phenyl]cyclopropanesulfonamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide?

The IUPAC name of tert-butyl 4-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[4-(cyclopropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropanesulfonyl chloride;N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]phenyl]cyclopropanesulfonamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide (CID 161443241) is tert-butyl 4-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[4-(cyclopropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropanesulfonyl chloride;N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]phenyl]cyclopropanesulfonamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide.

What is the SMILES notation for tert-butyl 4-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[4-(cyclopropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropanesulfonyl chloride;N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]phenyl]cyclopropanesulfonamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide?

The canonical SMILES for tert-butyl 4-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[4-(cyclopropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropanesulfonyl chloride;N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]phenyl]cyclopropanesulfonamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide is CC(C)(C)OC(=O)N1CC=C(c2cc3ncnc(-c4ccc(NS(=O)(=O)C5CC5)cc4)c3s2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc3ncnc(Cl)c3s2)CC1.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.CC1(C)OB(c2ccc(NS(=O)(=O)C3CC3)cc2)OC1(C)C.O=C(O)C1CC1.O=S(=O)(Cl)C1CC1.O=S(=O)(Nc1ccc(-c2ncnc3cc(C4=CCNCC4)sc23)cc1)C1CC1.

What is the InChIKey of tert-butyl 4-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[4-(cyclopropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropanesulfonyl chloride;N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]phenyl]cyclopropanesulfonamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide?

The InChIKey is VZOGDLQCNFVVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S2.C20H20N4O2S2.C16H18ClN3O2S.C15H22BNO4S.C12H18BNO2.C4H6O2.C3H5ClO2S/c1-25(2,3)33-24(30)29-12-10-16(11-13-29)21-14-20-23(34-21)22(27-15-26-20)17-4-6-18(7-5-17)28-35(31,32)19-8-9-19;25-28(26,16-5-6-16)24-15-3-1-14(2-4-15)19-20-17(22-12-23-19)11-18(27-20)13-7-9-21-10-8-13;1-16(2,3)22-15(21)20-6-4-10(5-7-20)12-8-11-13(23-12)14(17)19-9-18-11;1-14(2)15(3,4)21-16(20-14)11-5-7-12(8-6-11)17-22(18,19)13-9-10-13;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;5-4(6)3-1-2-3;4-7(5,6)3-1-2-3/h4-7,10,14-15,19,28H,8-9,11-13H2,1-3H3;1-4,7,11-12,16,21,24H,5-6,8-10H2;4,8-9H,5-7H2,1-3H3;5-8,13,17H,9-10H2,1-4H3;5-8H,14H2,1-4H3;3H,1-2H2,(H,5,6);3H,1-2H2.

What are the key properties of tert-butyl 4-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[4-(cyclopropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropanesulfonyl chloride;N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]phenyl]cyclopropanesulfonamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide?

tert-butyl 4-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[4-(cyclopropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropanesulfonyl chloride;N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]phenyl]cyclopropanesulfonamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide has a molecular weight of 2046.05 g/mol, XLogP of 17.95, 18 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-chlorothieno[3,2-d]pyrimidin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[4-(cyclopropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropanesulfonyl chloride;N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]phenyl]cyclopropanesulfonamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 161443241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).