1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C20H14ClNO3S2 — CID 55884820

IUPAC1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1csc2ccccc12
InChIInChI=1S/C20H14ClNO3S2/c21-18-14-6-2-4-8-16(14)27-19(18)20(24)22-9-17(23)25-10-12-11-26-15-7-3-1-5-13(12)15/h1-8,11H,9-10H2,(H,22,24)
InChIKeyBSUGUVCOUKBDET-UHFFFAOYSA-N
MW415.92 g/mol
LogP5.24
Rot. Bonds5

About 1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 55884820) has the molecular formula C20H14ClNO3S2 and a molecular weight of 415.92 g/mol. Its IUPAC name is 1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID55884820
Molecular FormulaC20H14ClNO3S2
Molecular Weight415.92 g/mol
Exact Mass415.01
IUPAC Name1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1csc2ccccc12
InChIInChI=1S/C20H14ClNO3S2/c21-18-14-6-2-4-8-16(14)27-19(18)20(24)22-9-17(23)25-10-12-11-26-15-7-3-1-5-13(12)15/h1-8,11H,9-10H2,(H,22,24)
InChIKeyBSUGUVCOUKBDET-UHFFFAOYSA-N
XLogP5.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16577291
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
(2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7604966
(2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 42000511
1-benzothiophen-3-ylmethyl 2-[(2-fluorobenzoyl)amino]acetate
CID 55886268
(3,3-dimethyl-2-oxobutyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170526
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
(4-pyrazol-1-ylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16571062
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55398611
1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55885872
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170517
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 42964933

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of 1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 55884820) is 1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for 1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for 1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is O=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is BSUGUVCOUKBDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO3S2/c21-18-14-6-2-4-8-16(14)27-19(18)20(24)22-9-17(23)25-10-12-11-26-15-7-3-1-5-13(12)15/h1-8,11H,9-10H2,(H,22,24).
What are the key properties of 1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 415.92 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 55884820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).