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

C25H25ClN2O4S2 — CID 3934349

IUPACN-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(Cl)cc2)C2CC2)cc1
InChIInChI=1S/C25H25ClN2O4S2/c1-32-20-8-10-21(11-9-20)34(30,31)28(19-6-7-19)16-24(29)27-14-12-23-22(13-15-33-23)25(27)17-2-4-18(26)5-3-17/h2-5,8-11,13,15,19,25H,6-7,12,14,16H2,1H3
InChIKeyJKTFROCXOZMMDC-UHFFFAOYSA-N
MW517.07 g/mol
LogP4.74
Rot. Bonds7

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

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzenesulfonamide (PubChem CID 3934349) 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]-N-cyclopropyl-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzenesulfonamide
PubChem CID3934349
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]-N-cyclopropyl-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(Cl)cc2)C2CC2)cc1
InChIInChI=1S/C25H25ClN2O4S2/c1-32-20-8-10-21(11-9-20)34(30,31)28(19-6-7-19)16-24(29)27-14-12-23-22(13-15-33-23)25(27)17-2-4-18(26)5-3-17/h2-5,8-11,13,15,19,25H,6-7,12,14,16H2,1H3
InChIKeyJKTFROCXOZMMDC-UHFFFAOYSA-N
XLogP4.74
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.07
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-N-cyclopropyl-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzenesulfonamide (CID 3934349) is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(Cl)cc2)C2CC2)cc1.
What is the InChIKey of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzenesulfonamide?
The InChIKey is JKTFROCXOZMMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S2/c1-32-20-8-10-21(11-9-20)34(30,31)28(19-6-7-19)16-24(29)27-14-12-23-22(13-15-33-23)25(27)17-2-4-18(26)5-3-17/h2-5,8-11,13,15,19,25H,6-7,12,14,16H2,1H3.
What are the key properties of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzenesulfonamide?
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzenesulfonamide has a molecular weight of 517.07 g/mol, XLogP of 4.74, 7 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]-N-cyclopropyl-4-methoxybenzenesulfonamide is sourced from PubChem (CID 3934349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).