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

C25H25ClN2O4S2 — CID 3456526

IUPAC4-chloro-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
SMILESCOc1ccc(C2c3ccsc3CCN2C(=O)CN(C2CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25ClN2O4S2/c1-32-20-8-2-17(3-9-20)25-22-13-15-33-23(22)12-14-27(25)24(29)16-28(19-6-7-19)34(30,31)21-10-4-18(26)5-11-21/h2-5,8-11,13,15,19,25H,6-7,12,14,16H2,1H3
InChIKeyCATJSYZJUVUOIA-UHFFFAOYSA-N
MW517.07 g/mol
LogP4.74
Rot. Bonds7

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

4-chloro-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 3456526) has the molecular formula C25H25ClN2O4S2 and a molecular weight of 517.07 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID3456526
Molecular FormulaC25H25ClN2O4S2
Molecular Weight517.07 g/mol
Exact Mass516.09
IUPAC Name4-chloro-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
SMILESCOc1ccc(C2c3ccsc3CCN2C(=O)CN(C2CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25ClN2O4S2/c1-32-20-8-2-17(3-9-20)25-22-13-15-33-23(22)12-14-27(25)24(29)16-28(19-6-7-19)34(30,31)21-10-4-18(26)5-11-21/h2-5,8-11,13,15,19,25H,6-7,12,14,16H2,1H3
InChIKeyCATJSYZJUVUOIA-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 4-chloro-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (CID 3456526) is 4-chloro-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is COc1ccc(C2c3ccsc3CCN2C(=O)CN(C2CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is CATJSYZJUVUOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S2/c1-32-20-8-2-17(3-9-20)25-22-13-15-33-23(22)12-14-27(25)24(29)16-28(19-6-7-19)34(30,31)21-10-4-18(26)5-11-21/h2-5,8-11,13,15,19,25H,6-7,12,14,16H2,1H3.
What are the key properties of 4-chloro-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?
4-chloro-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide 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 4-chloro-N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 3456526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).