ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C30H25ClN4O5S2 — CID 110502787

IUPACethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2sc3ncn(Cc4ccccc4)c(=O)c3c2C)sc(C(=O)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C30H25ClN4O5S2/c1-4-40-30(39)22-17(3)24(25(36)33-20-12-10-19(31)11-13-20)42-28(22)34-26(37)23-16(2)21-27(41-23)32-15-35(29(21)38)14-18-8-6-5-7-9-18/h5-13,15H,4,14H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyGDQUXZHUIFAXSI-UHFFFAOYSA-N
MW621.14 g/mol
LogP6.52
Rot. Bonds8

About ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 110502787) has the molecular formula C30H25ClN4O5S2 and a molecular weight of 621.14 g/mol. Its IUPAC name is ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID110502787
Molecular FormulaC30H25ClN4O5S2
Molecular Weight621.14 g/mol
Exact Mass620.10
IUPAC Nameethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2sc3ncn(Cc4ccccc4)c(=O)c3c2C)sc(C(=O)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C30H25ClN4O5S2/c1-4-40-30(39)22-17(3)24(25(36)33-20-12-10-19(31)11-13-20)42-28(22)34-26(37)23-16(2)21-27(41-23)32-15-35(29(21)38)14-18-8-6-5-7-9-18/h5-13,15H,4,14H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyGDQUXZHUIFAXSI-UHFFFAOYSA-N
XLogP6.52
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.14
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499662
ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate
CID 110502722
N-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23966738
3-benzyl-N-[(4-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496565
3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499565
3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40828625
3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 40842387
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2792344
3-benzyl-N-butan-2-yl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496488
3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 110499715

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 110502787) is ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2sc3ncn(Cc4ccccc4)c(=O)c3c2C)sc(C(=O)Nc2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is GDQUXZHUIFAXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O5S2/c1-4-40-30(39)22-17(3)24(25(36)33-20-12-10-19(31)11-13-20)42-28(22)34-26(37)23-16(2)21-27(41-23)32-15-35(29(21)38)14-18-8-6-5-7-9-18/h5-13,15H,4,14H2,1-3H3,(H,33,36)(H,34,37).
What are the key properties of ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 621.14 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 110502787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).