4-[2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]amino]-2-oxoethyl]benzoic acid

C24H20N4O6S — CID 59652329

IUPAC4-[2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]amino]-2-oxoethyl]benzoic acid
SMILESCOc1cccc(CNC(=O)c2nc3scc(NC(=O)Cc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C24H20N4O6S/c1-34-16-4-2-3-14(9-16)11-25-22(31)20-27-21(30)19-17(12-35-23(19)28-20)26-18(29)10-13-5-7-15(8-6-13)24(32)33/h2-9,12H,10-11H2,1H3,(H,25,31)(H,26,29)(H,32,33)(H,27,28,30)
InChIKeyANZKOKJZQMPKFT-UHFFFAOYSA-N
MW492.51 g/mol
LogP2.80
Rot. Bonds8

About 4-[2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]amino]-2-oxoethyl]benzoic acid

4-[2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]amino]-2-oxoethyl]benzoic acid (PubChem CID 59652329) has the molecular formula C24H20N4O6S and a molecular weight of 492.51 g/mol. Its IUPAC name is 4-[2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]amino]-2-oxoethyl]benzoic acid
PubChem CID59652329
Molecular FormulaC24H20N4O6S
Molecular Weight492.51 g/mol
Exact Mass492.11
IUPAC Name4-[2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]amino]-2-oxoethyl]benzoic acid
SMILESCOc1cccc(CNC(=O)c2nc3scc(NC(=O)Cc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C24H20N4O6S/c1-34-16-4-2-3-14(9-16)11-25-22(31)20-27-21(30)19-17(12-35-23(19)28-20)26-18(29)10-13-5-7-15(8-6-13)24(32)33/h2-9,12H,10-11H2,1H3,(H,25,31)(H,26,29)(H,32,33)(H,27,28,30)
InChIKeyANZKOKJZQMPKFT-UHFFFAOYSA-N
XLogP2.80
TPSA150.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]benzoic acid
CID 11525848
5-[(4-carbamoylphenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652089
4-[[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
CID 59652123
5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide
CID 59652149
5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652191
5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652239
4-[[2-[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetyl]amino]benzoic acid
CID 59652256
N-[(3-methoxyphenyl)methyl]-5-[[4-(methylcarbamoyl)phenyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652260
N-[(3-methoxyphenyl)methyl]-4-oxo-5-[(2-phenylacetyl)amino]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652324
5-[[4-(hydroxymethyl)phenyl]methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652363
5-[[4-(methoxymethyl)phenyl]methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652386
4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methylcarbamoyl]benzoic acid
CID 59652389

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]amino]-2-oxoethyl]benzoic acid (CID 59652329) is 4-[2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]amino]-2-oxoethyl]benzoic acid is COc1cccc(CNC(=O)c2nc3scc(NC(=O)Cc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 4-[2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is ANZKOKJZQMPKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6S/c1-34-16-4-2-3-14(9-16)11-25-22(31)20-27-21(30)19-17(12-35-23(19)28-20)26-18(29)10-13-5-7-15(8-6-13)24(32)33/h2-9,12H,10-11H2,1H3,(H,25,31)(H,26,29)(H,32,33)(H,27,28,30).
What are the key properties of 4-[2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]amino]-2-oxoethyl]benzoic acid?
4-[2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 492.51 g/mol, XLogP of 2.80, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 59652329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).