2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid

C27H27FN4O3S — CID 69010991

IUPAC2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2ccc(CNc3ncc[nH]3)s2)cc1)C(=O)O
InChIInChI=1S/C27H27FN4O3S/c1-3-18-14-20(28)12-16(2)24(18)25(33)32-22(26(34)35)13-17-4-6-19(7-5-17)23-9-8-21(36-23)15-31-27-29-10-11-30-27/h4-12,14,22H,3,13,15H2,1-2H3,(H,32,33)(H,34,35)(H2,29,30,31)
InChIKeyPSJVWLLEICBXFG-UHFFFAOYSA-N
MW506.60 g/mol
LogP5.19
Rot. Bonds10

About 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid (PubChem CID 69010991) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid
PubChem CID69010991
Molecular FormulaC27H27FN4O3S
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2ccc(CNc3ncc[nH]3)s2)cc1)C(=O)O
InChIInChI=1S/C27H27FN4O3S/c1-3-18-14-20(28)12-16(2)24(18)25(33)32-22(26(34)35)13-17-4-6-19(7-5-17)23-9-8-21(36-23)15-31-27-29-10-11-30-27/h4-12,14,22H,3,13,15H2,1-2H3,(H,32,33)(H,34,35)(H2,29,30,31)
InChIKeyPSJVWLLEICBXFG-UHFFFAOYSA-N
XLogP5.19
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid (CID 69010991) is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2ccc(CNc3ncc[nH]3)s2)cc1)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid?
The InChIKey is PSJVWLLEICBXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-3-18-14-20(28)12-16(2)24(18)25(33)32-22(26(34)35)13-17-4-6-19(7-5-17)23-9-8-21(36-23)15-31-27-29-10-11-30-27/h4-12,14,22H,3,13,15H2,1-2H3,(H,32,33)(H,34,35)(H2,29,30,31).
What are the key properties of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid?
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid has a molecular weight of 506.60 g/mol, XLogP of 5.19, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 69010991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).