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

C17H14ClN3O4S2 — CID 6324430

IUPAC2-chloro-5-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1sc2nc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H14ClN3O4S2/c1-7-8(2)27-15-13(7)14(23)20-17(21-15)26-6-12(22)19-9-3-4-11(18)10(5-9)16(24)25/h3-5H,6H2,1-2H3,(H,19,22)(H,24,25)(H,20,21,23)
InChIKeyHOWQCAUYORZQFB-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.68
Rot. Bonds5

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

2-chloro-5-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 6324430) has the molecular formula C17H14ClN3O4S2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-chloro-5-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID6324430
Molecular FormulaC17H14ClN3O4S2
Molecular Weight423.90 g/mol
Exact Mass423.01
IUPAC Name2-chloro-5-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1sc2nc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H14ClN3O4S2/c1-7-8(2)27-15-13(7)14(23)20-17(21-15)26-6-12(22)19-9-3-4-11(18)10(5-9)16(24)25/h3-5H,6H2,1-2H3,(H,19,22)(H,24,25)(H,20,21,23)
InChIKeyHOWQCAUYORZQFB-UHFFFAOYSA-N
XLogP3.68
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-chloro-5-[[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

3-({[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 6324429
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
4-[[2-[1-(3-Chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4189665
4-[[2-[5-(2-Chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoic acid
CID 2440752
2-Chloro-5-[({[4-hydroxy-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)amino]benzoic acid
CID 6324349
4-[[2-[1-(4-Chloroanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4189667
4-{2-[3-(4-Chlorophenyl)-4-oxo-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-2-ylthio]acetylamino}benzoic acid
CID 3512341
4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 84246255
2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 84246263
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 84246268
2-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 84246300
ethyl 3-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 3217098

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 6324430) is 2-chloro-5-[[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 2-chloro-5-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid is Cc1sc2nc(SCC(=O)Nc3ccc(Cl)c(C(=O)O)c3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-chloro-5-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is HOWQCAUYORZQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S2/c1-7-8(2)27-15-13(7)14(23)20-17(21-15)26-6-12(22)19-9-3-4-11(18)10(5-9)16(24)25/h3-5H,6H2,1-2H3,(H,19,22)(H,24,25)(H,20,21,23).
What are the key properties of 2-chloro-5-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
2-chloro-5-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 423.90 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 6324430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).