N-(2-benzoyl-4-cyano-5-morpholin-4-ylthiophen-3-yl)-2-chloro-N-methylacetamide

C19H18ClN3O3S — CID 12584114

IUPACN-(2-benzoyl-4-cyano-5-morpholin-4-ylthiophen-3-yl)-2-chloro-N-methylacetamide
SMILESCN(C(=O)CCl)c1c(C(=O)c2ccccc2)sc(N2CCOCC2)c1C#N
InChIInChI=1S/C19H18ClN3O3S/c1-22(15(24)11-20)16-14(12-21)19(23-7-9-26-10-8-23)27-18(16)17(25)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeySUFGSTJWCPVALQ-UHFFFAOYSA-N
MW403.89 g/mol
LogP2.89
Rot. Bonds5

About N-(2-benzoyl-4-cyano-5-morpholin-4-ylthiophen-3-yl)-2-chloro-N-methylacetamide

N-(2-benzoyl-4-cyano-5-morpholin-4-ylthiophen-3-yl)-2-chloro-N-methylacetamide (PubChem CID 12584114) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is N-(2-benzoyl-4-cyano-5-morpholin-4-ylthiophen-3-yl)-2-chloro-N-methylacetamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-cyano-5-morpholin-4-ylthiophen-3-yl)-2-chloro-N-methylacetamide
PubChem CID12584114
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC NameN-(2-benzoyl-4-cyano-5-morpholin-4-ylthiophen-3-yl)-2-chloro-N-methylacetamide
SMILESCN(C(=O)CCl)c1c(C(=O)c2ccccc2)sc(N2CCOCC2)c1C#N
InChIInChI=1S/C19H18ClN3O3S/c1-22(15(24)11-20)16-14(12-21)19(23-7-9-26-10-8-23)27-18(16)17(25)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeySUFGSTJWCPVALQ-UHFFFAOYSA-N
XLogP2.89
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-cyano-5-morpholin-4-ylthiophen-3-yl)-2-chloro-N-methylacetamide?
The IUPAC name of N-(2-benzoyl-4-cyano-5-morpholin-4-ylthiophen-3-yl)-2-chloro-N-methylacetamide (CID 12584114) is N-(2-benzoyl-4-cyano-5-morpholin-4-ylthiophen-3-yl)-2-chloro-N-methylacetamide.
What is the SMILES notation for N-(2-benzoyl-4-cyano-5-morpholin-4-ylthiophen-3-yl)-2-chloro-N-methylacetamide?
The canonical SMILES for N-(2-benzoyl-4-cyano-5-morpholin-4-ylthiophen-3-yl)-2-chloro-N-methylacetamide is CN(C(=O)CCl)c1c(C(=O)c2ccccc2)sc(N2CCOCC2)c1C#N.
What is the InChIKey of N-(2-benzoyl-4-cyano-5-morpholin-4-ylthiophen-3-yl)-2-chloro-N-methylacetamide?
The InChIKey is SUFGSTJWCPVALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-22(15(24)11-20)16-14(12-21)19(23-7-9-26-10-8-23)27-18(16)17(25)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3.
What are the key properties of N-(2-benzoyl-4-cyano-5-morpholin-4-ylthiophen-3-yl)-2-chloro-N-methylacetamide?
N-(2-benzoyl-4-cyano-5-morpholin-4-ylthiophen-3-yl)-2-chloro-N-methylacetamide has a molecular weight of 403.89 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-cyano-5-morpholin-4-ylthiophen-3-yl)-2-chloro-N-methylacetamide is sourced from PubChem (CID 12584114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).