2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H21ClN4O3S2 — CID 40873667

IUPAC2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1sc2ncn(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)c(=O)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN4O3S2/c1-12-18(13-6-8-14(25)9-7-13)20-22(33-12)27-11-29(24(20)32)10-17(30)28-23-19(21(26)31)15-4-2-3-5-16(15)34-23/h6-9,11H,2-5,10H2,1H3,(H2,26,31)(H,28,30)
InChIKeyDVZQPCQBVIIQSN-UHFFFAOYSA-N
MW513.04 g/mol
LogP4.76
Rot. Bonds5

About 2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 40873667) has the molecular formula C24H21ClN4O3S2 and a molecular weight of 513.04 g/mol. Its IUPAC name is 2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID40873667
Molecular FormulaC24H21ClN4O3S2
Molecular Weight513.04 g/mol
Exact Mass512.07
IUPAC Name2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1sc2ncn(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)c(=O)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN4O3S2/c1-12-18(13-6-8-14(25)9-7-13)20-22(33-12)27-11-29(24(20)32)10-17(30)28-23-19(21(26)31)15-4-2-3-5-16(15)34-23/h6-9,11H,2-5,10H2,1H3,(H2,26,31)(H,28,30)
InChIKeyDVZQPCQBVIIQSN-UHFFFAOYSA-N
XLogP4.76
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40873663
ethyl 2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 44636499
2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40873648
methyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 38849108
2-[[2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40873659
N-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40824779
N-(4-tert-butylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40903564
methyl 2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 38849309
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 40824782
N-benzyl-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40824787
N-(2,4-dichlorophenyl)-2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40883311
2-[[2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxamide
CID 27264548

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 40873667) is 2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1sc2ncn(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)c(=O)c2c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DVZQPCQBVIIQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S2/c1-12-18(13-6-8-14(25)9-7-13)20-22(33-12)27-11-29(24(20)32)10-17(30)28-23-19(21(26)31)15-4-2-3-5-16(15)34-23/h6-9,11H,2-5,10H2,1H3,(H2,26,31)(H,28,30).
What are the key properties of 2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 513.04 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 40873667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).