(3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

C31H36ClN3O4S2 — CID 142601817

IUPAC(3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCCC1Cc2ccc(C3=CCN(C(=O)CN4CS(=S)CC4=O)CC3)cc2C1N(C)C(=O)OCc1cc(C)cc(Cl)c1
InChIInChI=1S/C31H36ClN3O4S2/c1-4-22-14-25-6-5-24(23-7-9-34(10-8-23)28(36)16-35-19-41(40)18-29(35)37)15-27(25)30(22)33(3)31(38)39-17-21-11-20(2)12-26(32)13-21/h5-7,11-13,15,22,30H,4,8-10,14,16-19H2,1-3H3
InChIKeyREWFQTVHGWZCDR-UHFFFAOYSA-N
MW614.23 g/mol
LogP5.04
Rot. Bonds7

About (3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

(3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (PubChem CID 142601817) has the molecular formula C31H36ClN3O4S2 and a molecular weight of 614.23 g/mol. Its IUPAC name is (3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
PubChem CID142601817
Molecular FormulaC31H36ClN3O4S2
Molecular Weight614.23 g/mol
Exact Mass613.18
IUPAC Name(3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCCC1Cc2ccc(C3=CCN(C(=O)CN4CS(=S)CC4=O)CC3)cc2C1N(C)C(=O)OCc1cc(C)cc(Cl)c1
InChIInChI=1S/C31H36ClN3O4S2/c1-4-22-14-25-6-5-24(23-7-9-34(10-8-23)28(36)16-35-19-41(40)18-29(35)37)15-27(25)30(22)33(3)31(38)39-17-21-11-20(2)12-26(32)13-21/h5-7,11-13,15,22,30H,4,8-10,14,16-19H2,1-3H3
InChIKeyREWFQTVHGWZCDR-UHFFFAOYSA-N
XLogP5.04
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.23
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The IUPAC name of (3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (CID 142601817) is (3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.
What is the SMILES notation for (3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The canonical SMILES for (3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is CCC1Cc2ccc(C3=CCN(C(=O)CN4CS(=S)CC4=O)CC3)cc2C1N(C)C(=O)OCc1cc(C)cc(Cl)c1.
What is the InChIKey of (3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The InChIKey is REWFQTVHGWZCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O4S2/c1-4-22-14-25-6-5-24(23-7-9-34(10-8-23)28(36)16-35-19-41(40)18-29(35)37)15-27(25)30(22)33(3)31(38)39-17-21-11-20(2)12-26(32)13-21/h5-7,11-13,15,22,30H,4,8-10,14,16-19H2,1-3H3.
What are the key properties of (3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
(3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate has a molecular weight of 614.23 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methylphenyl)methyl N-[2-ethyl-6-[1-[2-(4-oxo-1-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is sourced from PubChem (CID 142601817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).