3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

C19H16ClN3O3S — CID 112771690

IUPAC3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESN#CCCN(Cc1ccco1)C(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H16ClN3O3S/c20-17-14-6-1-2-7-15(14)27-18(17)19(25)22-11-16(24)23(9-4-8-21)12-13-5-3-10-26-13/h1-3,5-7,10H,4,9,11-12H2,(H,22,25)
InChIKeyKAQXBYQXBAJSPS-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.82
Rot. Bonds7

About 3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 112771690) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID112771690
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESN#CCCN(Cc1ccco1)C(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H16ClN3O3S/c20-17-14-6-1-2-7-15(14)27-18(17)19(25)22-11-16(24)23(9-4-8-21)12-13-5-3-10-26-13/h1-3,5-7,10H,4,9,11-12H2,(H,22,25)
InChIKeyKAQXBYQXBAJSPS-UHFFFAOYSA-N
XLogP3.82
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]acetamide
CID 54874146
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)butanamide
CID 60520035
2-(tert-butylamino)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 78923666
2-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 63679913
3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide
CID 1243571
N-(2-cyanoethyl)-2-(2,6-dimethylanilino)-N-(furan-2-ylmethyl)acetamide
CID 86910776
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(propylamino)acetamide
CID 60687664
4-amino-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)butanamide
CID 54874085
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
3-chloro-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 4884538
3-acetamido-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-phenylpropanamide
CID 78798556
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 112771690) is 3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is N#CCCN(Cc1ccco1)C(=O)CNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is KAQXBYQXBAJSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c20-17-14-6-1-2-7-15(14)27-18(17)19(25)22-11-16(24)23(9-4-8-21)12-13-5-3-10-26-13/h1-3,5-7,10H,4,9,11-12H2,(H,22,25).
What are the key properties of 3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 401.88 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 112771690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).