2-chloro-N-[3-cyano-5-(2-pyridin-2-ylethyl)thiophen-2-yl]-5-morpholin-4-ylsulfonylbenzamide

C23H21ClN4O4S2 — CID 54592277

IUPAC2-chloro-N-[3-cyano-5-(2-pyridin-2-ylethyl)thiophen-2-yl]-5-morpholin-4-ylsulfonylbenzamide
SMILESN#Cc1cc(CCc2ccccn2)sc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C23H21ClN4O4S2/c24-21-7-6-19(34(30,31)28-9-11-32-12-10-28)14-20(21)22(29)27-23-16(15-25)13-18(33-23)5-4-17-3-1-2-8-26-17/h1-3,6-8,13-14H,4-5,9-12H2,(H,27,29)
InChIKeyFVJXLDGVVRPKIS-UHFFFAOYSA-N
MW517.03 g/mol
LogP3.73
Rot. Bonds7

About 2-chloro-N-[3-cyano-5-(2-pyridin-2-ylethyl)thiophen-2-yl]-5-morpholin-4-ylsulfonylbenzamide

2-chloro-N-[3-cyano-5-(2-pyridin-2-ylethyl)thiophen-2-yl]-5-morpholin-4-ylsulfonylbenzamide (PubChem CID 54592277) has the molecular formula C23H21ClN4O4S2 and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-chloro-N-[3-cyano-5-(2-pyridin-2-ylethyl)thiophen-2-yl]-5-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyano-5-(2-pyridin-2-ylethyl)thiophen-2-yl]-5-morpholin-4-ylsulfonylbenzamide
PubChem CID54592277
Molecular FormulaC23H21ClN4O4S2
Molecular Weight517.03 g/mol
Exact Mass516.07
IUPAC Name2-chloro-N-[3-cyano-5-(2-pyridin-2-ylethyl)thiophen-2-yl]-5-morpholin-4-ylsulfonylbenzamide
SMILESN#Cc1cc(CCc2ccccn2)sc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C23H21ClN4O4S2/c24-21-7-6-19(34(30,31)28-9-11-32-12-10-28)14-20(21)22(29)27-23-16(15-25)13-18(33-23)5-4-17-3-1-2-8-26-17/h1-3,6-8,13-14H,4-5,9-12H2,(H,27,29)
InChIKeyFVJXLDGVVRPKIS-UHFFFAOYSA-N
XLogP3.73
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-cyano-5-(2-pyridin-2-ylethyl)thiophen-2-yl]-5-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[3-cyano-5-(2-pyridin-2-ylethyl)thiophen-2-yl]-5-morpholin-4-ylsulfonylbenzamide (CID 54592277) is 2-chloro-N-[3-cyano-5-(2-pyridin-2-ylethyl)thiophen-2-yl]-5-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[3-cyano-5-(2-pyridin-2-ylethyl)thiophen-2-yl]-5-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[3-cyano-5-(2-pyridin-2-ylethyl)thiophen-2-yl]-5-morpholin-4-ylsulfonylbenzamide is N#Cc1cc(CCc2ccccn2)sc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of 2-chloro-N-[3-cyano-5-(2-pyridin-2-ylethyl)thiophen-2-yl]-5-morpholin-4-ylsulfonylbenzamide?
The InChIKey is FVJXLDGVVRPKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4S2/c24-21-7-6-19(34(30,31)28-9-11-32-12-10-28)14-20(21)22(29)27-23-16(15-25)13-18(33-23)5-4-17-3-1-2-8-26-17/h1-3,6-8,13-14H,4-5,9-12H2,(H,27,29).
What are the key properties of 2-chloro-N-[3-cyano-5-(2-pyridin-2-ylethyl)thiophen-2-yl]-5-morpholin-4-ylsulfonylbenzamide?
2-chloro-N-[3-cyano-5-(2-pyridin-2-ylethyl)thiophen-2-yl]-5-morpholin-4-ylsulfonylbenzamide has a molecular weight of 517.03 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-cyano-5-(2-pyridin-2-ylethyl)thiophen-2-yl]-5-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 54592277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).