5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid

C16H16ClNO4S — CID 2757211

IUPAC5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O
InChIInChI=1S/C16H16ClNO4S/c1-16(2,3)22-15(21)18-11-8-12(23-13(11)14(19)20)9-4-6-10(17)7-5-9/h4-8H,1-3H3,(H,18,21)(H,19,20)
InChIKeyIEXDIAAULGOUKA-UHFFFAOYSA-N
MW353.83 g/mol
LogP5.11
Rot. Bonds3

About 5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid

5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid (PubChem CID 2757211) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
PubChem CID2757211
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O
InChIInChI=1S/C16H16ClNO4S/c1-16(2,3)22-15(21)18-11-8-12(23-13(11)14(19)20)9-4-6-10(17)7-5-9/h4-8H,1-3H3,(H,18,21)(H,19,20)
InChIKeyIEXDIAAULGOUKA-UHFFFAOYSA-N
XLogP5.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.83
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid
CID 118486195
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
2-(4-chlorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 58182197
4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid
CID 2814790
tert-butyl N-(2-bromo-5-chlorothiophen-3-yl)carbamate
CID 155388751
[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azanium
CID 144745130
5-(3,4-dichlorophenyl)-3-(propan-2-ylcarbamoylamino)thiophene-2-carboxylic acid
CID 71739952
N-[2-acetyl-5-(4-chlorophenyl)thiophen-3-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 2807903
tert-butyl N-[2-amino-4-(5-methylthiophen-2-yl)phenyl]carbamate
CID 66619507
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid (CID 2757211) is 5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid?
The InChIKey is IEXDIAAULGOUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-16(2,3)22-15(21)18-11-8-12(23-13(11)14(19)20)9-4-6-10(17)7-5-9/h4-8H,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid?
5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid has a molecular weight of 353.83 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 2757211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).