2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid

C14H14ClNO4S — CID 119241919

IUPAC2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1c(C(=O)NCCSCC(=O)O)oc2ccc(Cl)cc12
InChIInChI=1S/C14H14ClNO4S/c1-8-10-6-9(15)2-3-11(10)20-13(8)14(19)16-4-5-21-7-12(17)18/h2-3,6H,4-5,7H2,1H3,(H,16,19)(H,17,18)
InChIKeyNJOURIKYZDFGNW-UHFFFAOYSA-N
MW327.79 g/mol
LogP2.94
Rot. Bonds6

About 2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 119241919) has the molecular formula C14H14ClNO4S and a molecular weight of 327.79 g/mol. Its IUPAC name is 2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID119241919
Molecular FormulaC14H14ClNO4S
Molecular Weight327.79 g/mol
Exact Mass327.03
IUPAC Name2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1c(C(=O)NCCSCC(=O)O)oc2ccc(Cl)cc12
InChIInChI=1S/C14H14ClNO4S/c1-8-10-6-9(15)2-3-11(10)20-13(8)14(19)16-4-5-21-7-12(17)18/h2-3,6H,4-5,7H2,1H3,(H,16,19)(H,17,18)
InChIKeyNJOURIKYZDFGNW-UHFFFAOYSA-N
XLogP2.94
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242438
N-(2-benzamidoethyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 134046532
N-(4-amino-4-oxobutyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 47189063
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81367767
2-[2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242689
5-chloro-N-[2-(ethylamino)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 17427942
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid
CID 106107067
5-chloro-N-[(2R)-2-(ethylamino)propyl]-3-methyl-1-benzofuran-2-carboxamide
CID 120652977
4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 119204062
5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 103767302
N-[3-(4-bromoanilino)-3-oxopropyl]-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 55952733
2-[2-[(4-chloro-2-methoxybenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242206

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid (CID 119241919) is 2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid is Cc1c(C(=O)NCCSCC(=O)O)oc2ccc(Cl)cc12.
What is the InChIKey of 2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is NJOURIKYZDFGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4S/c1-8-10-6-9(15)2-3-11(10)20-13(8)14(19)16-4-5-21-7-12(17)18/h2-3,6H,4-5,7H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 327.79 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).