7-amino-N-[2-benzylsulfanyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(2-hydroxyethoxy)-6-(2-sulfanylidene-1H-pyridin-3-yl)-1H-indole-2-carboxamide

C30H35N5O5S3 — CID 143660954

About 7-amino-N-[2-benzylsulfanyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(2-hydroxyethoxy)-6-(2-sulfanylidene-1H-pyridin-3-yl)-1H-indole-2-carboxamide

7-amino-N-[2-benzylsulfanyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(2-hydroxyethoxy)-6-(2-sulfanylidene-1H-pyridin-3-yl)-1H-indole-2-carboxamide (PubChem CID 143660954) has the molecular formula C30H35N5O5S3 and a molecular weight of 641.84 g/mol. Its IUPAC name is 7-amino-N-[2-benzylsulfanyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(2-hydroxyethoxy)-6-(2-sulfanylidene-1H-pyridin-3-yl)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 7-amino-N-[2-benzylsulfanyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(2-hydroxyethoxy)-6-(2-sulfanylidene-1H-pyridin-3-yl)-1H-indole-2-carboxamide
• PubChem CID: 143660954
• Molecular Formula: C30H35N5O5S3
• Molecular Weight: 641.84 g/mol
• Exact Mass: 641.18
• IUPAC Name: 7-amino-N-[2-benzylsulfanyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(2-hydroxyethoxy)-6-(2-sulfanylidene-1H-pyridin-3-yl)-1H-indole-2-carboxamide
• SMILES: Nc1c(-c2ccc[nH]c2=S)c(OCCO)cc2cc(C(=O)NCC(CN3CCS(=O)(=O)CC3)SCc3ccccc3)[nH]c12
• InChI: InChI=1S/C30H35N5O5S3/c31-27-26(23-7-4-8-32-30(23)41)25(40-12-11-36)16-21-15-24(34-28(21)27)29(37)33-17-22(42-19-20-5-2-1-3-6-20)18-35-9-13-43(38,39)14-10-35/h1-8,15-16,22,34,36H,9-14,17-19,31H2,(H,32,41)(H,33,37)
• InChIKey: HCNCKKZMPWBEKI-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 153.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.84
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[2-benzylsulfanyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(2-hydroxyethoxy)-6-(2-sulfanylidene-1H-pyridin-3-yl)-1H-indole-2-carboxamide?

The IUPAC name of 7-amino-N-[2-benzylsulfanyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(2-hydroxyethoxy)-6-(2-sulfanylidene-1H-pyridin-3-yl)-1H-indole-2-carboxamide (CID 143660954) is 7-amino-N-[2-benzylsulfanyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(2-hydroxyethoxy)-6-(2-sulfanylidene-1H-pyridin-3-yl)-1H-indole-2-carboxamide.

What is the SMILES notation for 7-amino-N-[2-benzylsulfanyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(2-hydroxyethoxy)-6-(2-sulfanylidene-1H-pyridin-3-yl)-1H-indole-2-carboxamide?

The canonical SMILES for 7-amino-N-[2-benzylsulfanyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(2-hydroxyethoxy)-6-(2-sulfanylidene-1H-pyridin-3-yl)-1H-indole-2-carboxamide is Nc1c(-c2ccc[nH]c2=S)c(OCCO)cc2cc(C(=O)NCC(CN3CCS(=O)(=O)CC3)SCc3ccccc3)[nH]c12.

What is the InChIKey of 7-amino-N-[2-benzylsulfanyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(2-hydroxyethoxy)-6-(2-sulfanylidene-1H-pyridin-3-yl)-1H-indole-2-carboxamide?

The InChIKey is HCNCKKZMPWBEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5S3/c31-27-26(23-7-4-8-32-30(23)41)25(40-12-11-36)16-21-15-24(34-28(21)27)29(37)33-17-22(42-19-20-5-2-1-3-6-20)18-35-9-13-43(38,39)14-10-35/h1-8,15-16,22,34,36H,9-14,17-19,31H2,(H,32,41)(H,33,37).

What are the key properties of 7-amino-N-[2-benzylsulfanyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(2-hydroxyethoxy)-6-(2-sulfanylidene-1H-pyridin-3-yl)-1H-indole-2-carboxamide?

7-amino-N-[2-benzylsulfanyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(2-hydroxyethoxy)-6-(2-sulfanylidene-1H-pyridin-3-yl)-1H-indole-2-carboxamide has a molecular weight of 641.84 g/mol, XLogP of 3.61, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-N-[2-benzylsulfanyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(2-hydroxyethoxy)-6-(2-sulfanylidene-1H-pyridin-3-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 143660954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).