ethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate

C35H29N3O4S3 — CID 3539187

IUPACethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C35H29N3O4S3/c1-4-42-34(41)26-19-27(23-11-7-5-8-12-23)45-31(26)36-28(39)20-43-35-37-32-30(33(40)38(35)25-13-9-6-10-14-25)29(22(3)44-32)24-17-15-21(2)16-18-24/h5-19H,4,20H2,1-3H3,(H,36,39)
InChIKeyJASNUZRWXZQSSU-UHFFFAOYSA-N
MW651.84 g/mol
LogP8.37
Rot. Bonds9

About ethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 3539187) has the molecular formula C35H29N3O4S3 and a molecular weight of 651.84 g/mol. Its IUPAC name is ethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID3539187
Molecular FormulaC35H29N3O4S3
Molecular Weight651.84 g/mol
Exact Mass651.13
IUPAC Nameethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C35H29N3O4S3/c1-4-42-34(41)26-19-27(23-11-7-5-8-12-23)45-31(26)36-28(39)20-43-35-37-32-30(33(40)38(35)25-13-9-6-10-14-25)29(22(3)44-32)24-17-15-21(2)16-18-24/h5-19H,4,20H2,1-3H3,(H,36,39)
InChIKeyJASNUZRWXZQSSU-UHFFFAOYSA-N
XLogP8.37
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.84
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4829859
N-(2-ethoxyphenyl)-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 44641076
ethyl 2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 21013938
2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 2382619
prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 44641028
ethyl 2-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2603814
N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 40913981
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 40913944
N-[2-(3,5-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]-2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 166345753
ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2477496
N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4785869
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate (CID 3539187) is ethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of ethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is JASNUZRWXZQSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N3O4S3/c1-4-42-34(41)26-19-27(23-11-7-5-8-12-23)45-31(26)36-28(39)20-43-35-37-32-30(33(40)38(35)25-13-9-6-10-14-25)29(22(3)44-32)24-17-15-21(2)16-18-24/h5-19H,4,20H2,1-3H3,(H,36,39).
What are the key properties of ethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 651.84 g/mol, XLogP of 8.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3539187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).