4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C37H41ClN8O3S2 — CID 159294289

About 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 159294289) has the molecular formula C37H41ClN8O3S2 and a molecular weight of 745.38 g/mol. Its IUPAC name is 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 159294289
• Molecular Formula: C37H41ClN8O3S2
• Molecular Weight: 745.38 g/mol
• Exact Mass: 744.24
• IUPAC Name: 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CCCOc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(C)C)C4)C=NC2.CN(C)C(=O)C1CCc2c(sc3ncnc(Cl)c23)C1
• InChI: InChI=1S/C24H27N5O2S.C13H14ClN3OS/c1-4-7-31-19-9-16-12-25-11-15(16)8-18(19)28-22-21-17-6-5-14(24(30)29(2)3)10-20(17)32-23(21)27-13-26-22;1-17(2)13(18)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,26,27,28);6-7H,3-5H2,1-2H3
• InChIKey: LANBUGXCEACZLI-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 125.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.38
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 159294289) is 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CCCOc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(C)C)C4)C=NC2.CN(C)C(=O)C1CCc2c(sc3ncnc(Cl)c23)C1.

What is the InChIKey of 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is LANBUGXCEACZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S.C13H14ClN3OS/c1-4-7-31-19-9-16-12-25-11-15(16)8-18(19)28-22-21-17-6-5-14(24(30)29(2)3)10-20(17)32-23(21)27-13-26-22;1-17(2)13(18)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h8-9,11,13-14H,4-7,10,12H2,1-3H3,(H,26,27,28);6-7H,3-5H2,1-2H3.

What are the key properties of 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 745.38 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[(6-propoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 159294289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).