1-(3-acetylphenyl)-3-quinazolin-4-ylsulfanylbutan-2-one;1-(3-acetylphenyl)-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbutan-2-one;N-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine;4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[2,3-d]pyrimidine;4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)thieno[2,3-d]pyrimidine

C79H69ClN14O4S7 — CID 163823824

About 1-(3-acetylphenyl)-3-quinazolin-4-ylsulfanylbutan-2-one;1-(3-acetylphenyl)-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbutan-2-one;N-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine;4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[2,3-d]pyrimidine;4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)thieno[2,3-d]pyrimidine

1-(3-acetylphenyl)-3-quinazolin-4-ylsulfanylbutan-2-one;1-(3-acetylphenyl)-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbutan-2-one;N-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine;4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[2,3-d]pyrimidine;4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)thieno[2,3-d]pyrimidine (PubChem CID 163823824) has the molecular formula C79H69ClN14O4S7 and a molecular weight of 1538.44 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-quinazolin-4-ylsulfanylbutan-2-one;1-(3-acetylphenyl)-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbutan-2-one;N-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine;4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[2,3-d]pyrimidine;4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 1-(3-acetylphenyl)-3-quinazolin-4-ylsulfanylbutan-2-one;1-(3-acetylphenyl)-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbutan-2-one;N-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine;4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[2,3-d]pyrimidine;4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)thieno[2,3-d]pyrimidine
• PubChem CID: 163823824
• Molecular Formula: C79H69ClN14O4S7
• Molecular Weight: 1538.44 g/mol
• Exact Mass: 1536.34
• IUPAC Name: 1-(3-acetylphenyl)-3-quinazolin-4-ylsulfanylbutan-2-one;1-(3-acetylphenyl)-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbutan-2-one;N-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine;4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[2,3-d]pyrimidine;4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)thieno[2,3-d]pyrimidine
• SMILES: CC(=O)c1cccc(CC(=O)C(C)Sc2ncnc3ccccc23)c1.CC(=O)c1cccc(CC(=O)C(C)Sc2ncnc3ccsc23)c1.CC1c2ccsc2CCN1c1ncnc2sccc12.Clc1ccc(Nc2ncnc3sccc23)cc1.c1ccc2c(c1)CN(c1ncnc3sccc13)CCN2
• InChI: InChI=1S/C20H18N2O2S.C18H16N2O2S2.C15H14N4S.C14H13N3S2.C12H8ClN3S/c1-13(23)16-7-5-6-15(10-16)11-19(24)14(2)25-20-17-8-3-4-9-18(17)21-12-22-20;1-11(21)14-5-3-4-13(8-14)9-16(22)12(2)24-18-17-15(6-7-23-17)19-10-20-18;1-2-4-13-11(3-1)9-19(7-6-16-13)14-12-5-8-20-15(12)18-10-17-14;1-9-10-3-6-18-12(10)2-5-17(9)13-11-4-7-19-14(11)16-8-15-13;13-8-1-3-9(4-2-8)16-11-10-5-6-17-12(10)15-7-14-11/h3-10,12,14H,11H2,1-2H3;3-8,10,12H,9H2,1-2H3;1-5,8,10,16H,6-7,9H2;3-4,6-9H,2,5H2,1H3;1-7H,(H,14,15,16)
• InChIKey: NXSGHSDBUKODOF-UHFFFAOYSA-N
• XLogP: 19.40
• TPSA: 227.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.44
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-quinazolin-4-ylsulfanylbutan-2-one;1-(3-acetylphenyl)-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbutan-2-one;N-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine;4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[2,3-d]pyrimidine;4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)thieno[2,3-d]pyrimidine?

The IUPAC name of 1-(3-acetylphenyl)-3-quinazolin-4-ylsulfanylbutan-2-one;1-(3-acetylphenyl)-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbutan-2-one;N-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine;4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[2,3-d]pyrimidine;4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)thieno[2,3-d]pyrimidine (CID 163823824) is 1-(3-acetylphenyl)-3-quinazolin-4-ylsulfanylbutan-2-one;1-(3-acetylphenyl)-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbutan-2-one;N-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine;4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[2,3-d]pyrimidine;4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)thieno[2,3-d]pyrimidine.

What is the SMILES notation for 1-(3-acetylphenyl)-3-quinazolin-4-ylsulfanylbutan-2-one;1-(3-acetylphenyl)-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbutan-2-one;N-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine;4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[2,3-d]pyrimidine;4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)thieno[2,3-d]pyrimidine?

The canonical SMILES for 1-(3-acetylphenyl)-3-quinazolin-4-ylsulfanylbutan-2-one;1-(3-acetylphenyl)-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbutan-2-one;N-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine;4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[2,3-d]pyrimidine;4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)thieno[2,3-d]pyrimidine is CC(=O)c1cccc(CC(=O)C(C)Sc2ncnc3ccccc23)c1.CC(=O)c1cccc(CC(=O)C(C)Sc2ncnc3ccsc23)c1.CC1c2ccsc2CCN1c1ncnc2sccc12.Clc1ccc(Nc2ncnc3sccc23)cc1.c1ccc2c(c1)CN(c1ncnc3sccc13)CCN2.

What is the InChIKey of 1-(3-acetylphenyl)-3-quinazolin-4-ylsulfanylbutan-2-one;1-(3-acetylphenyl)-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbutan-2-one;N-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine;4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[2,3-d]pyrimidine;4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)thieno[2,3-d]pyrimidine?

The InChIKey is NXSGHSDBUKODOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S.C18H16N2O2S2.C15H14N4S.C14H13N3S2.C12H8ClN3S/c1-13(23)16-7-5-6-15(10-16)11-19(24)14(2)25-20-17-8-3-4-9-18(17)21-12-22-20;1-11(21)14-5-3-4-13(8-14)9-16(22)12(2)24-18-17-15(6-7-23-17)19-10-20-18;1-2-4-13-11(3-1)9-19(7-6-16-13)14-12-5-8-20-15(12)18-10-17-14;1-9-10-3-6-18-12(10)2-5-17(9)13-11-4-7-19-14(11)16-8-15-13;13-8-1-3-9(4-2-8)16-11-10-5-6-17-12(10)15-7-14-11/h3-10,12,14H,11H2,1-2H3;3-8,10,12H,9H2,1-2H3;1-5,8,10,16H,6-7,9H2;3-4,6-9H,2,5H2,1H3;1-7H,(H,14,15,16).

What are the key properties of 1-(3-acetylphenyl)-3-quinazolin-4-ylsulfanylbutan-2-one;1-(3-acetylphenyl)-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbutan-2-one;N-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine;4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[2,3-d]pyrimidine;4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)thieno[2,3-d]pyrimidine?

1-(3-acetylphenyl)-3-quinazolin-4-ylsulfanylbutan-2-one;1-(3-acetylphenyl)-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbutan-2-one;N-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine;4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[2,3-d]pyrimidine;4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)thieno[2,3-d]pyrimidine has a molecular weight of 1538.44 g/mol, XLogP of 19.40, 16 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-acetylphenyl)-3-quinazolin-4-ylsulfanylbutan-2-one;1-(3-acetylphenyl)-3-thieno[3,2-d]pyrimidin-4-ylsulfanylbutan-2-one;N-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine;4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[2,3-d]pyrimidine;4-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 163823824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).