2-[4-[(2-butyl-5-methoxycarbonylthieno[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid

C25H24N2O4S — CID 15231991

IUPAC2-[4-[(2-butyl-5-methoxycarbonylthieno[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(C(=O)OC)sc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H24N2O4S/c1-3-4-9-22-26-20-14-21(25(30)31-2)32-23(20)27(22)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)24(28)29/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,28,29)
InChIKeyGTYABWPDNAWBDL-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.64
Rot. Bonds8

About 2-[4-[(2-butyl-5-methoxycarbonylthieno[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-5-methoxycarbonylthieno[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid (PubChem CID 15231991) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[4-[(2-butyl-5-methoxycarbonylthieno[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-5-methoxycarbonylthieno[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
PubChem CID15231991
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name2-[4-[(2-butyl-5-methoxycarbonylthieno[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(C(=O)OC)sc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H24N2O4S/c1-3-4-9-22-26-20-14-21(25(30)31-2)32-23(20)27(22)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)24(28)29/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,28,29)
InChIKeyGTYABWPDNAWBDL-UHFFFAOYSA-N
XLogP5.64
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-5-methoxycarbonylthieno[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-5-methoxycarbonylthieno[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid (CID 15231991) is 2-[4-[(2-butyl-5-methoxycarbonylthieno[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-5-methoxycarbonylthieno[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-5-methoxycarbonylthieno[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid is CCCCc1nc2cc(C(=O)OC)sc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-5-methoxycarbonylthieno[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is GTYABWPDNAWBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-3-4-9-22-26-20-14-21(25(30)31-2)32-23(20)27(22)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)24(28)29/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[(2-butyl-5-methoxycarbonylthieno[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-5-methoxycarbonylthieno[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 448.54 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-5-methoxycarbonylthieno[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 15231991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).