3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid

C15H15ClN2O3S — CID 69106564

IUPAC3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NCC1CCN(C(=O)O)C1)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C15H15ClN2O3S/c16-11-2-1-10-5-13(22-12(10)6-11)14(19)17-7-9-3-4-18(8-9)15(20)21/h1-2,5-6,9H,3-4,7-8H2,(H,17,19)(H,20,21)
InChIKeyBFERCGHIDLVPCC-UHFFFAOYSA-N
MW338.82 g/mol
LogP3.28
Rot. Bonds3

About 3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid

3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 69106564) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID69106564
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NCC1CCN(C(=O)O)C1)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C15H15ClN2O3S/c16-11-2-1-10-5-13(22-12(10)6-11)14(19)17-7-9-3-4-18(8-9)15(20)21/h1-2,5-6,9H,3-4,7-8H2,(H,17,19)(H,20,21)
InChIKeyBFERCGHIDLVPCC-UHFFFAOYSA-N
XLogP3.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 140510054
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-chloro-1-benzothiophene-2-carboxamide
CID 75465352
6-chloro-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-1-benzothiophene-2-carboxamide
CID 139541468
[3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105163
6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
CID 18447764
6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide
CID 22135178
4-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]piperidine-1-carboxylic acid
CID 90895817
5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
CID 97012170
N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide
CID 91624557
N-[(3-chlorocyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 106126739
N-(piperidin-4-ylmethyl)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 164889315
N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
CID 70983195

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid (CID 69106564) is 3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid is O=C(NCC1CCN(C(=O)O)C1)c1cc2ccc(Cl)cc2s1.
What is the InChIKey of 3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is BFERCGHIDLVPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c16-11-2-1-10-5-13(22-12(10)6-11)14(19)17-7-9-3-4-18(8-9)15(20)21/h1-2,5-6,9H,3-4,7-8H2,(H,17,19)(H,20,21).
What are the key properties of 3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid?
3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 338.82 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69106564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).