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

C24H20N4O6S — CID 59652389

IUPAC4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methylcarbamoyl]benzoic acid
SMILESCOc1cccc(CNC(=O)c2nc3scc(CNC(=O)c4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C24H20N4O6S/c1-34-17-4-2-3-13(9-17)10-25-22(31)19-27-21(30)18-16(12-35-23(18)28-19)11-26-20(29)14-5-7-15(8-6-14)24(32)33/h2-9,12H,10-11H2,1H3,(H,25,31)(H,26,29)(H,32,33)(H,27,28,30)
InChIKeyXCGPWAJNKVUUIC-UHFFFAOYSA-N
MW492.51 g/mol
LogP2.55
Rot. Bonds8

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

4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methylcarbamoyl]benzoic acid (PubChem CID 59652389) has the molecular formula C24H20N4O6S and a molecular weight of 492.51 g/mol. Its IUPAC name is 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methylcarbamoyl]benzoic acid
PubChem CID59652389
Molecular FormulaC24H20N4O6S
Molecular Weight492.51 g/mol
Exact Mass492.11
IUPAC Name4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methylcarbamoyl]benzoic acid
SMILESCOc1cccc(CNC(=O)c2nc3scc(CNC(=O)c4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C24H20N4O6S/c1-34-17-4-2-3-13(9-17)10-25-22(31)19-27-21(30)18-16(12-35-23(18)28-19)11-26-20(29)14-5-7-15(8-6-14)24(32)33/h2-9,12H,10-11H2,1H3,(H,25,31)(H,26,29)(H,32,33)(H,27,28,30)
InChIKeyXCGPWAJNKVUUIC-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methylcarbamoyl]benzoic acid?
The IUPAC name of 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methylcarbamoyl]benzoic acid (CID 59652389) is 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methylcarbamoyl]benzoic acid is COc1cccc(CNC(=O)c2nc3scc(CNC(=O)c4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methylcarbamoyl]benzoic acid?
The InChIKey is XCGPWAJNKVUUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6S/c1-34-17-4-2-3-13(9-17)10-25-22(31)19-27-21(30)18-16(12-35-23(18)28-19)11-26-20(29)14-5-7-15(8-6-14)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-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methylcarbamoyl]benzoic acid?
4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methylcarbamoyl]benzoic acid has a molecular weight of 492.51 g/mol, XLogP of 2.55, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 59652389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).