9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate

C34H28ClN3O3S — CID 129079038

About 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate (PubChem CID 129079038) has the molecular formula C34H28ClN3O3S and a molecular weight of 594.14 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate
• PubChem CID: 129079038
• Molecular Formula: C34H28ClN3O3S
• Molecular Weight: 594.14 g/mol
• Exact Mass: 593.15
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate
• SMILES: Cc1cc(-c2cc(Cl)c(Sc3ncccc3CO)c(CNC(=O)OCC3c4ccccc4-c4ccccc43)c2)ccn1
• InChI: InChI=1S/C34H28ClN3O3S/c1-21-15-22(12-14-36-21)24-16-25(32(31(35)17-24)42-33-23(19-39)7-6-13-37-33)18-38-34(40)41-20-30-28-10-4-2-8-26(28)27-9-3-5-11-29(27)30/h2-17,30,39H,18-20H2,1H3,(H,38,40)
• InChIKey: IHTMLQPMHPPDBB-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.14
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate (CID 129079038) is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate is Cc1cc(-c2cc(Cl)c(Sc3ncccc3CO)c(CNC(=O)OCC3c4ccccc4-c4ccccc43)c2)ccn1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate?

The InChIKey is IHTMLQPMHPPDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClN3O3S/c1-21-15-22(12-14-36-21)24-16-25(32(31(35)17-24)42-33-23(19-39)7-6-13-37-33)18-38-34(40)41-20-30-28-10-4-2-8-26(28)27-9-3-5-11-29(27)30/h2-17,30,39H,18-20H2,1H3,(H,38,40).

What are the key properties of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate?

9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate has a molecular weight of 594.14 g/mol, XLogP of 7.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate is sourced from PubChem (CID 129079038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).