3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid

C17H15N3O4S2 — CID 6324429

IUPAC3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1sc2nc(SCC(=O)Nc3cccc(C(=O)O)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H15N3O4S2/c1-8-9(2)26-15-13(8)14(22)19-17(20-15)25-7-12(21)18-11-5-3-4-10(6-11)16(23)24/h3-6H,7H2,1-2H3,(H,18,21)(H,23,24)(H,19,20,22)
InChIKeyORANHBYVJOBPJF-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.03
Rot. Bonds5

About 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid

3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 6324429) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID6324429
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1sc2nc(SCC(=O)Nc3cccc(C(=O)O)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H15N3O4S2/c1-8-9(2)26-15-13(8)14(22)19-17(20-15)25-7-12(21)18-11-5-3-4-10(6-11)16(23)24/h3-6H,7H2,1-2H3,(H,18,21)(H,23,24)(H,19,20,22)
InChIKeyORANHBYVJOBPJF-UHFFFAOYSA-N
XLogP3.03
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

{2-[(5-Methyl-4-Oxo-3,4-Dihydrothieno[2,3-D]pyrimidine-6-Carbonyl)amino]phenyl}acetic Acid
CID 118797288
(Z)-3-(3-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)propanamido)benzoic acid
CID 1584557
Methyl 2-({[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
CID 1598875
4-({[(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 2360544
4-Chloro-2-[[2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoic acid
CID 2485589
2-((2-((4-(Ethoxycarbonyl)phenyl)amino)-2-oxoethyl)thio)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2958319
4-[[2-[2-[(4-Methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4184355
4-[[4-Oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4189659
2-Chloro-5-({[(4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 6324430
4-({[(3-Allyl-4-oxo-5-phenyl-3,4-dihydrothieno[2,3-D]pyrimidin-2-YL)sulfanyl]acetyl}amino)benzoic acid
CID 4110028
2-[2-[(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
CID 4851770
2-Chloro-5-[({[4-hydroxy-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)amino]benzoic acid
CID 6324349

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 6324429) is 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid is Cc1sc2nc(SCC(=O)Nc3cccc(C(=O)O)c3)[nH]c(=O)c2c1C.
What is the InChIKey of 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is ORANHBYVJOBPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-8-9(2)26-15-13(8)14(22)19-17(20-15)25-7-12(21)18-11-5-3-4-10(6-11)16(23)24/h3-6H,7H2,1-2H3,(H,18,21)(H,23,24)(H,19,20,22).
What are the key properties of 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 389.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 6324429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).