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

C29H29Cl2N3O4S2 — CID 142601894

IUPAC(3,5-dichlorophenyl)methyl N-ethyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCCN(C(=O)OCc1cc(Cl)cc(Cl)c1)C1CCc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc21
InChIInChI=1S/C29H29Cl2N3O4S2/c1-2-33(28(37)38-16-18-11-22(30)14-23(31)12-18)25-6-5-20-3-4-21(13-24(20)25)19-7-9-32(10-8-19)26(35)15-34-27(36)17-40-29(34)39/h3-4,7,11-14,25H,2,5-6,8-10,15-17H2,1H3
InChIKeyDKPIAXYTJLWJLB-UHFFFAOYSA-N
MW618.61 g/mol
LogP6.12
Rot. Bonds7

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

(3,5-dichlorophenyl)methyl N-ethyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 142601894) has the molecular formula C29H29Cl2N3O4S2 and a molecular weight of 618.61 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl N-ethyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-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(3,5-dichlorophenyl)methyl N-ethyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID142601894
Molecular FormulaC29H29Cl2N3O4S2
Molecular Weight618.61 g/mol
Exact Mass617.10
IUPAC Name(3,5-dichlorophenyl)methyl N-ethyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCCN(C(=O)OCc1cc(Cl)cc(Cl)c1)C1CCc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc21
InChIInChI=1S/C29H29Cl2N3O4S2/c1-2-33(28(37)38-16-18-11-22(30)14-23(31)12-18)25-6-5-20-3-4-21(13-24(20)25)19-7-9-32(10-8-19)26(35)15-34-27(36)17-40-29(34)39/h3-4,7,11-14,25H,2,5-6,8-10,15-17H2,1H3
InChIKeyDKPIAXYTJLWJLB-UHFFFAOYSA-N
XLogP6.12
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.61
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl N-ethyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-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 (3,5-dichlorophenyl)methyl N-ethyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 142601894) is (3,5-dichlorophenyl)methyl N-ethyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-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 (3,5-dichlorophenyl)methyl N-ethyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-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 (3,5-dichlorophenyl)methyl N-ethyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is CCN(C(=O)OCc1cc(Cl)cc(Cl)c1)C1CCc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc21.
What is the InChIKey of (3,5-dichlorophenyl)methyl N-ethyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is DKPIAXYTJLWJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O4S2/c1-2-33(28(37)38-16-18-11-22(30)14-23(31)12-18)25-6-5-20-3-4-21(13-24(20)25)19-7-9-32(10-8-19)26(35)15-34-27(36)17-40-29(34)39/h3-4,7,11-14,25H,2,5-6,8-10,15-17H2,1H3.
What are the key properties of (3,5-dichlorophenyl)methyl N-ethyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
(3,5-dichlorophenyl)methyl N-ethyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-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 618.61 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl N-ethyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-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 142601894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).