N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide

C25H25ClN2O4S2 — CID 3985834

IUPACN-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H25ClN2O4S2/c1-3-14-27(34(30,31)21-10-8-20(32-2)9-11-21)17-24(29)28-15-12-23-22(13-16-33-23)25(28)18-4-6-19(26)7-5-18/h3-11,13,16,25H,1,12,14-15,17H2,2H3
InChIKeySNTCCNUVAPJYAQ-UHFFFAOYSA-N
MW517.07 g/mol
LogP4.76
Rot. Bonds8

About N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide (PubChem CID 3985834) has the molecular formula C25H25ClN2O4S2 and a molecular weight of 517.07 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
PubChem CID3985834
Molecular FormulaC25H25ClN2O4S2
Molecular Weight517.07 g/mol
Exact Mass516.09
IUPAC NameN-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H25ClN2O4S2/c1-3-14-27(34(30,31)21-10-8-20(32-2)9-11-21)17-24(29)28-15-12-23-22(13-16-33-23)25(28)18-4-6-19(26)7-5-18/h3-11,13,16,25H,1,12,14-15,17H2,2H3
InChIKeySNTCCNUVAPJYAQ-UHFFFAOYSA-N
XLogP4.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.07
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide (CID 3985834) is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide is C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide?
The InChIKey is SNTCCNUVAPJYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S2/c1-3-14-27(34(30,31)21-10-8-20(32-2)9-11-21)17-24(29)28-15-12-23-22(13-16-33-23)25(28)18-4-6-19(26)7-5-18/h3-11,13,16,25H,1,12,14-15,17H2,2H3.
What are the key properties of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide?
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide has a molecular weight of 517.07 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 3985834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).