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

C21H15N3O4S2 — CID 23409290

IUPAC4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H15N3O4S2/c25-16(22-14-8-6-13(7-9-14)20(27)28)11-30-21-23-18(26)17-15(10-29-19(17)24-21)12-4-2-1-3-5-12/h1-10H,11H2,(H,22,25)(H,27,28)(H,23,24,26)
InChIKeyWCNDBWHUZJUSDI-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.08
Rot. Bonds6

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

4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 23409290) has the molecular formula C21H15N3O4S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID23409290
Molecular FormulaC21H15N3O4S2
Molecular Weight437.50 g/mol
Exact Mass437.05
IUPAC Name4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H15N3O4S2/c25-16(22-14-8-6-13(7-9-14)20(27)28)11-30-21-23-18(26)17-15(10-29-19(17)24-21)12-4-2-1-3-5-12/h1-10H,11H2,(H,22,25)(H,27,28)(H,23,24,26)
InChIKeyWCNDBWHUZJUSDI-UHFFFAOYSA-N
XLogP4.08
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861488
N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806
N-naphthalen-1-yl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861429
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861484
N-benzyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2301911
N-(9-ethylcarbazol-3-yl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2102244
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
N-(2-chloro-3-pyridinyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2100463
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411935
3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 24589668
N-(2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861410
N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411923

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 23409290) is 4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid is O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is WCNDBWHUZJUSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S2/c25-16(22-14-8-6-13(7-9-14)20(27)28)11-30-21-23-18(26)17-15(10-29-19(17)24-21)12-4-2-1-3-5-12/h1-10H,11H2,(H,22,25)(H,27,28)(H,23,24,26).
What are the key properties of 4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 437.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 23409290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).