2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid

C15H15ClN2O4S2 — CID 120526632

IUPAC2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H15ClN2O4S2/c16-13-9-3-1-2-4-10(9)24-14(13)15(22)18-7-11(19)17-5-6-23-8-12(20)21/h1-4H,5-8H2,(H,17,19)(H,18,22)(H,20,21)
InChIKeySNFFWWINGCZHLC-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.22
Rot. Bonds8

About 2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 120526632) has the molecular formula C15H15ClN2O4S2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID120526632
Molecular FormulaC15H15ClN2O4S2
Molecular Weight386.88 g/mol
Exact Mass386.02
IUPAC Name2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H15ClN2O4S2/c16-13-9-3-1-2-4-10(9)24-14(13)15(22)18-7-11(19)17-5-6-23-8-12(20)21/h1-4H,5-8H2,(H,17,19)(H,18,22)(H,20,21)
InChIKeySNFFWWINGCZHLC-UHFFFAOYSA-N
XLogP2.22
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.22
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-chloro-N-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 8643446
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-N-[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9303925
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120534686
3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9204862
cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678938
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
3-chloro-N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 29304330
3-chloro-N-[2-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 27887356
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid (CID 120526632) is 2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)CNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is SNFFWWINGCZHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S2/c16-13-9-3-1-2-4-10(9)24-14(13)15(22)18-7-11(19)17-5-6-23-8-12(20)21/h1-4H,5-8H2,(H,17,19)(H,18,22)(H,20,21).
What are the key properties of 2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 386.88 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).