2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C19H17N3O6S2 — CID 2958319

IUPAC2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C19H17N3O6S2/c1-3-28-18(27)10-4-6-11(7-5-10)20-12(23)8-29-19-21-15(24)13-9(2)14(17(25)26)30-16(13)22-19/h4-7H,3,8H2,1-2H3,(H,20,23)(H,25,26)(H,21,22,24)
InChIKeyVVCIFAIXDGDZBC-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.90
Rot. Bonds7

About 2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 2958319) has the molecular formula C19H17N3O6S2 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID2958319
Molecular FormulaC19H17N3O6S2
Molecular Weight447.49 g/mol
Exact Mass447.06
IUPAC Name2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C19H17N3O6S2/c1-3-28-18(27)10-4-6-11(7-5-10)20-12(23)8-29-19-21-15(24)13-9(2)14(17(25)26)30-16(13)22-19/h4-7H,3,8H2,1-2H3,(H,20,23)(H,25,26)(H,21,22,24)
InChIKeyVVCIFAIXDGDZBC-UHFFFAOYSA-N
XLogP2.90
TPSA138.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid 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

3-({[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 6324429
4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 135408405
4-Hydroxyamino-N-[3-(5-methyl-4-oxo-4H-thieno[2,3-d][1,3]oxazin-2-ylmethyl)-phenyl]-benzamide
CID 477480
Ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2155112
Ethyl 4-(4,5,6,7-tetrahydrobenzo[b]thiophen-3-ylcarbonylamino)benzoate
CID 769095
Methyl 2-({[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
CID 1598875
Ethyl 5-acetyl-4-methyl-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2105201
Diethyl 3-methyl-5-(2-((4-oxo-3-(p-tolyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamido)thiophene-2,4-dicarboxylate
CID 2155204
4-({[(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 2360544
Ethyl 5-acetyl-2-[[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2431073
Ethyl 4-({2-[(4-hydroxy-6-oxo-5-phenyl-1,6-dihydro-2-pyrimidinyl)thio]propanoyl}amino)benzoate
CID 2960437
Ethyl 4-{3-[(5-ethyl-4,6-dihydroxy-2-pyrimidinyl)thio]-2,5-dioxo-1-pyrrolidinyl}benzoate
CID 2979308

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 2958319) is 2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is CCOC(=O)c1ccc(NC(=O)CSc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is VVCIFAIXDGDZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6S2/c1-3-28-18(27)10-4-6-11(7-5-10)20-12(23)8-29-19-21-15(24)13-9(2)14(17(25)26)30-16(13)22-19/h4-7H,3,8H2,1-2H3,(H,20,23)(H,25,26)(H,21,22,24).
What are the key properties of 2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 447.49 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 2958319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).