4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

C25H21N3O4S2 — CID 4194547

IUPAC4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESC=CCN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C25H21N3O4S2/c1-2-13-27(19-6-4-3-5-7-19)21(29)16-34-25-26-20-12-14-33-22(20)23(30)28(25)15-17-8-10-18(11-9-17)24(31)32/h2-12,14H,1,13,15-16H2,(H,31,32)
InChIKeyFGHOPWZRKXXGEH-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.52
Rot. Bonds9

About 4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 4194547) has the molecular formula C25H21N3O4S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID4194547
Molecular FormulaC25H21N3O4S2
Molecular Weight491.59 g/mol
Exact Mass491.10
IUPAC Name4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESC=CCN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C25H21N3O4S2/c1-2-13-27(19-6-4-3-5-7-19)21(29)16-34-25-26-20-12-14-33-22(20)23(30)28(25)15-17-8-10-18(11-9-17)24(31)32/h2-12,14H,1,13,15-16H2,(H,31,32)
InChIKeyFGHOPWZRKXXGEH-UHFFFAOYSA-N
XLogP4.52
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Spl-334
CID 3651705
3-(Isopropyl(4-Methylbenzoyl)Amino)-5-Phenylthiophene-2-Carboxylic Acid
CID 503535
4-{[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoic acid
CID 1194670
4-(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 1892693
3-({[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoic acid
CID 6324429
4-[(5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 992628
4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 1191797
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-[[4-Oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4184351
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid (CID 4194547) is 4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is C=CCN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is FGHOPWZRKXXGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S2/c1-2-13-27(19-6-4-3-5-7-19)21(29)16-34-25-26-20-12-14-33-22(20)23(30)28(25)15-17-8-10-18(11-9-17)24(31)32/h2-12,14H,1,13,15-16H2,(H,31,32).
What are the key properties of 4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 491.59 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-2-[2-oxo-2-(N-prop-2-enylanilino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 4194547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).