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

C29H32ClN3O4S2 — CID 142601852

IUPAC(2-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCc1ccc(Cl)c(COC(=O)N(C)C2CCc3ccc(C4=CCN(C(=O)CN5C(=O)CSC5S)CC4)cc32)c1
InChIInChI=1S/C29H32ClN3O4S2/c1-18-3-7-24(30)22(13-18)16-37-28(36)31(2)25-8-6-20-4-5-21(14-23(20)25)19-9-11-32(12-10-19)26(34)15-33-27(35)17-39-29(33)38/h3-5,7,9,13-14,25,29,38H,6,8,10-12,15-17H2,1-2H3
InChIKeyVWFXBRFFIPWJEM-UHFFFAOYSA-N
MW586.18 g/mol
LogP5.31
Rot. Bonds6

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

(2-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 142601852) has the molecular formula C29H32ClN3O4S2 and a molecular weight of 586.18 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID142601852
Molecular FormulaC29H32ClN3O4S2
Molecular Weight586.18 g/mol
Exact Mass585.15
IUPAC Name(2-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCc1ccc(Cl)c(COC(=O)N(C)C2CCc3ccc(C4=CCN(C(=O)CN5C(=O)CSC5S)CC4)cc32)c1
InChIInChI=1S/C29H32ClN3O4S2/c1-18-3-7-24(30)22(13-18)16-37-28(36)31(2)25-8-6-20-4-5-21(14-23(20)25)19-9-11-32(12-10-19)26(34)15-33-27(35)17-39-29(33)38/h3-5,7,9,13-14,25,29,38H,6,8,10-12,15-17H2,1-2H3
InChIKeyVWFXBRFFIPWJEM-UHFFFAOYSA-N
XLogP5.31
TPSA70.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.18
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of (2-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 142601852) is (2-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for (2-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for (2-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is Cc1ccc(Cl)c(COC(=O)N(C)C2CCc3ccc(C4=CCN(C(=O)CN5C(=O)CSC5S)CC4)cc32)c1.
What is the InChIKey of (2-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is VWFXBRFFIPWJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O4S2/c1-18-3-7-24(30)22(13-18)16-37-28(36)31(2)25-8-6-20-4-5-21(14-23(20)25)19-9-11-32(12-10-19)26(34)15-33-27(35)17-39-29(33)38/h3-5,7,9,13-14,25,29,38H,6,8,10-12,15-17H2,1-2H3.
What are the key properties of (2-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
(2-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 586.18 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl)methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanyl-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 142601852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).