3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid

C27H30ClN3O5S — CID 71739950

IUPAC3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid
SMILESCCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(Cl)c(CCCCNC(=O)OC)c2)sc1C(=O)O
InChIInChI=1S/C27H30ClN3O5S/c1-3-31(17-18-9-5-4-6-10-18)26(34)30-22-16-23(37-24(22)25(32)33)20-12-13-21(28)19(15-20)11-7-8-14-29-27(35)36-2/h4-6,9-10,12-13,15-16H,3,7-8,11,14,17H2,1-2H3,(H,29,35)(H,30,34)(H,32,33)
InChIKeyKRUZIKIISAHBEF-UHFFFAOYSA-N
MW544.07 g/mol
LogP6.50
Rot. Bonds11

About 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid

3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 71739950) has the molecular formula C27H30ClN3O5S and a molecular weight of 544.07 g/mol. Its IUPAC name is 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid
PubChem CID71739950
Molecular FormulaC27H30ClN3O5S
Molecular Weight544.07 g/mol
Exact Mass543.16
IUPAC Name3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid
SMILESCCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(Cl)c(CCCCNC(=O)OC)c2)sc1C(=O)O
InChIInChI=1S/C27H30ClN3O5S/c1-3-31(17-18-9-5-4-6-10-18)26(34)30-22-16-23(37-24(22)25(32)33)20-12-13-21(28)19(15-20)11-7-8-14-29-27(35)36-2/h4-6,9-10,12-13,15-16H,3,7-8,11,14,17H2,1-2H3,(H,29,35)(H,30,34)(H,32,33)
InChIKeyKRUZIKIISAHBEF-UHFFFAOYSA-N
XLogP6.50
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.07
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid (CID 71739950) is 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid is CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(Cl)c(CCCCNC(=O)OC)c2)sc1C(=O)O.
What is the InChIKey of 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is KRUZIKIISAHBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5S/c1-3-31(17-18-9-5-4-6-10-18)26(34)30-22-16-23(37-24(22)25(32)33)20-12-13-21(28)19(15-20)11-7-8-14-29-27(35)36-2/h4-6,9-10,12-13,15-16H,3,7-8,11,14,17H2,1-2H3,(H,29,35)(H,30,34)(H,32,33).
What are the key properties of 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid?
3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 544.07 g/mol, XLogP of 6.50, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-[4-(methoxycarbonylamino)butyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 71739950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).