tert-butyl N-[(1S)-2-[3-[5-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate

C33H38Cl2N2O3S — CID 139524366

About tert-butyl N-[(1S)-2-[3-[5-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate

tert-butyl N-[(1S)-2-[3-[5-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 139524366) has the molecular formula C33H38Cl2N2O3S and a molecular weight of 613.65 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[3-[5-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[3-[5-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
• PubChem CID: 139524366
• Molecular Formula: C33H38Cl2N2O3S
• Molecular Weight: 613.65 g/mol
• Exact Mass: 612.20
• IUPAC Name: tert-butyl N-[(1S)-2-[3-[5-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
• SMILES: C=C(CCC1(CCC)Cc2ccccc2[C@H]1NC(=O)OC(C)(C)C)c1ncc(Sc2cccc(Cl)c2Cl)cc1CO
• InChI: InChI=1S/C33H38Cl2N2O3S/c1-6-15-33(18-22-10-7-8-11-25(22)30(33)37-31(39)40-32(3,4)5)16-14-21(2)29-23(20-38)17-24(19-36-29)41-27-13-9-12-26(34)28(27)35/h7-13,17,19,30,38H,2,6,14-16,18,20H2,1,3-5H3,(H,37,39)/t30-,33?/m1/s1
• InChIKey: KUFZTHFNJDYZNI-UEACTRMWSA-N
• XLogP: 9.43
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.65
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[3-[5-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[3-[5-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate (CID 139524366) is tert-butyl N-[(1S)-2-[3-[5-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[3-[5-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[3-[5-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate is C=C(CCC1(CCC)Cc2ccccc2[C@H]1NC(=O)OC(C)(C)C)c1ncc(Sc2cccc(Cl)c2Cl)cc1CO.

What is the InChIKey of tert-butyl N-[(1S)-2-[3-[5-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?

The InChIKey is KUFZTHFNJDYZNI-UEACTRMWSA-N. The full InChI is InChI=1S/C33H38Cl2N2O3S/c1-6-15-33(18-22-10-7-8-11-25(22)30(33)37-31(39)40-32(3,4)5)16-14-21(2)29-23(20-38)17-24(19-36-29)41-27-13-9-12-26(34)28(27)35/h7-13,17,19,30,38H,2,6,14-16,18,20H2,1,3-5H3,(H,37,39)/t30-,33?/m1/s1.

What are the key properties of tert-butyl N-[(1S)-2-[3-[5-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?

tert-butyl N-[(1S)-2-[3-[5-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 613.65 g/mol, XLogP of 9.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[3-[5-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 139524366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).