(3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid

C15H15ClN2O3S — CID 140510054

IUPAC(3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NC[C@H]1CCN(C(=O)O)C1)c1cc2cc(Cl)ccc2s1
InChIInChI=1S/C15H15ClN2O3S/c16-11-1-2-12-10(5-11)6-13(22-12)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)/t9-/m1/s1
InChIKeyNKWQKOUCFVARIB-SECBINFHSA-N
MW338.82 g/mol
LogP3.28
Rot. Bonds3

About (3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid

(3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 140510054) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is (3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID140510054
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name(3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NC[C@H]1CCN(C(=O)O)C1)c1cc2cc(Cl)ccc2s1
InChIInChI=1S/C15H15ClN2O3S/c16-11-1-2-12-10(5-11)6-13(22-12)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)/t9-/m1/s1
InChIKeyNKWQKOUCFVARIB-SECBINFHSA-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

3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 69106564
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-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-chloro-1-benzothiophene-2-carboxamide
CID 75465352
N-[(3-hydroxycyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 103280071
5-amino-N-(thiolan-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 107294726
5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide
CID 137425832
N-[(3-bromocyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 106128324
1-benzothiophen-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251070
5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 61095308
4-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]piperidine-1-carboxylic acid
CID 90895817

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid (CID 140510054) is (3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid is O=C(NC[C@H]1CCN(C(=O)O)C1)c1cc2cc(Cl)ccc2s1.
What is the InChIKey of (3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is NKWQKOUCFVARIB-SECBINFHSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c16-11-1-2-12-10(5-11)6-13(22-12)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)/t9-/m1/s1.
What are the key properties of (3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid?
(3R)-3-[[(5-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 (3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 140510054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).