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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Related Compounds

3-[[benzyl(ethyl)carbamoyl]amino]-5-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 71739949
3-[[benzyl(ethyl)carbamoyl]amino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 71739691
1-benzyl-3-(2,4-difluorophenyl)-1-ethylurea
CID 108989059
6-[[benzyl(ethyl)carbamoyl]amino]hexanoic acid
CID 61185010
1-ethyl-1-[(4-methoxyphenyl)methyl]-3-(2-phenylethyl)urea
CID 71889703
1-benzyl-3-[(3-chlorophenyl)methyl]-1-ethylurea
CID 110301185
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
(methoxycarbonylamino) N-benzyl-N-ethylcarbamate
CID 21389979
4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid
CID 122021633
1-benzyl-1-ethyl-3-[2-(4-methylphenyl)ethyl]urea
CID 108891107
1-benzyl-1-ethyl-3-(2-propan-2-ylphenyl)urea
CID 108989019
N'-benzyl-N-(2,5-dichlorophenyl)-N'-ethyloxamide
CID 108500995

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).