[5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate

C19H17ClN2O4S2 — CID 140538045

IUPAC[5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1sc(S(=O)(=O)c2ccccc2)c(-c2cccnc2Cl)c1C
InChIInChI=1S/C19H17ClN2O4S2/c1-12-15(11-26-19(23)21-2)27-18(16(12)14-9-6-10-22-17(14)20)28(24,25)13-7-4-3-5-8-13/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyLYOLWERUWPPJKN-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.46
Rot. Bonds5

About [5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate

[5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate (PubChem CID 140538045) has the molecular formula C19H17ClN2O4S2 and a molecular weight of 436.94 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate
PubChem CID140538045
Molecular FormulaC19H17ClN2O4S2
Molecular Weight436.94 g/mol
Exact Mass436.03
IUPAC Name[5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1sc(S(=O)(=O)c2ccccc2)c(-c2cccnc2Cl)c1C
InChIInChI=1S/C19H17ClN2O4S2/c1-12-15(11-26-19(23)21-2)27-18(16(12)14-9-6-10-22-17(14)20)28(24,25)13-7-4-3-5-8-13/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyLYOLWERUWPPJKN-UHFFFAOYSA-N
XLogP4.46
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate?
The IUPAC name of [5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate (CID 140538045) is [5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate.
What is the SMILES notation for [5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate?
The canonical SMILES for [5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate is CNC(=O)OCc1sc(S(=O)(=O)c2ccccc2)c(-c2cccnc2Cl)c1C.
What is the InChIKey of [5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate?
The InChIKey is LYOLWERUWPPJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S2/c1-12-15(11-26-19(23)21-2)27-18(16(12)14-9-6-10-22-17(14)20)28(24,25)13-7-4-3-5-8-13/h3-10H,11H2,1-2H3,(H,21,23).
What are the key properties of [5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate?
[5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate has a molecular weight of 436.94 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-4-(2-chloro-3-pyridinyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate is sourced from PubChem (CID 140538045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).