4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

C24H22N3O4S3- — CID 2458952

IUPAC4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCc1ccc(C(=O)[O-])cc1NC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1CC(C)C
InChIInChI=1S/C24H23N3O4S3/c1-13(2)10-27-22(29)20-16(18-5-4-8-32-18)11-33-21(20)26-24(27)34-12-19(28)25-17-9-15(23(30)31)7-6-14(17)3/h4-9,11,13H,10,12H2,1-3H3,(H,25,28)(H,30,31)/p-1
InChIKeyWEOMVPINLAMOOC-UHFFFAOYSA-M
MW512.66 g/mol
LogP4.25
Rot. Bonds8

About 4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 2458952) has the molecular formula C24H22N3O4S3- and a molecular weight of 512.66 g/mol. Its IUPAC name is 4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Name4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID2458952
Molecular FormulaC24H22N3O4S3-
Molecular Weight512.66 g/mol
Exact Mass512.08
IUPAC Name4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCc1ccc(C(=O)[O-])cc1NC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1CC(C)C
InChIInChI=1S/C24H23N3O4S3/c1-13(2)10-27-22(29)20-16(18-5-4-8-32-18)11-33-21(20)26-24(27)34-12-19(28)25-17-9-15(23(30)31)7-6-14(17)3/h4-9,11,13H,10,12H2,1-3H3,(H,25,28)(H,30,31)/p-1
InChIKeyWEOMVPINLAMOOC-UHFFFAOYSA-M
XLogP4.25
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 7743810
2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4821340
N-(5-chloro-2-pyridinyl)-2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 24594086
N-(dicyclopropylmethyl)-2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 30093050
methyl 4-[[2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2404295
N-cyclopentyl-2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7363940
N-(3-acetylphenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16542391
N-(2,6-dichlorophenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772982
N-butyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7963000
N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2239077
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 35790783
N-(3-methoxyphenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 29182613

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of 4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (CID 2458952) is 4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for 4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for 4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is Cc1ccc(C(=O)[O-])cc1NC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1CC(C)C.
What is the InChIKey of 4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is WEOMVPINLAMOOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23N3O4S3/c1-13(2)10-27-22(29)20-16(18-5-4-8-32-18)11-33-21(20)26-24(27)34-12-19(28)25-17-9-15(23(30)31)7-6-14(17)3/h4-9,11,13H,10,12H2,1-3H3,(H,25,28)(H,30,31)/p-1.
What are the key properties of 4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 512.66 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-[3-(2-methylpropyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 2458952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).