N-[4-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2-hydroxyacetamide;ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate

C41H40N8O7S2 — CID 160861483

About N-[4-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2-hydroxyacetamide;ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate

N-[4-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2-hydroxyacetamide;ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate (PubChem CID 160861483) has the molecular formula C41H40N8O7S2 and a molecular weight of 820.95 g/mol. Its IUPAC name is N-[4-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2-hydroxyacetamide;ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: N-[4-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2-hydroxyacetamide;ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate
• PubChem CID: 160861483
• Molecular Formula: C41H40N8O7S2
• Molecular Weight: 820.95 g/mol
• Exact Mass: 820.25
• IUPAC Name: N-[4-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2-hydroxyacetamide;ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate
• SMILES: C=S(=O)(C1CC1)n1ccc2c(-c3ccnc(NC(=O)CO)c3)cnc(C)c21.CCOC(=O)Nc1cc(-c2cnc(C)c3c2ccn3S(=O)(=O)c2ccccc2)ccn1
• InChI: InChI=1S/C22H20N4O4S.C19H20N4O3S/c1-3-30-22(27)25-20-13-16(9-11-23-20)19-14-24-15(2)21-18(19)10-12-26(21)31(28,29)17-7-5-4-6-8-17;1-12-19-15(6-8-23(19)27(2,26)14-3-4-14)16(10-21-12)13-5-7-20-17(9-13)22-18(25)11-24/h4-14H,3H2,1-2H3,(H,23,25,27);5-10,14,24H,2-4,11H2,1H3,(H,20,22,25)
• InChIKey: SKNXRYWYGBBKAL-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 200.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.95
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2-hydroxyacetamide;ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate?

The IUPAC name of N-[4-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2-hydroxyacetamide;ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate (CID 160861483) is N-[4-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2-hydroxyacetamide;ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate.

What is the SMILES notation for N-[4-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2-hydroxyacetamide;ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate?

The canonical SMILES for N-[4-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2-hydroxyacetamide;ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate is C=S(=O)(C1CC1)n1ccc2c(-c3ccnc(NC(=O)CO)c3)cnc(C)c21.CCOC(=O)Nc1cc(-c2cnc(C)c3c2ccn3S(=O)(=O)c2ccccc2)ccn1.

What is the InChIKey of N-[4-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2-hydroxyacetamide;ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate?

The InChIKey is SKNXRYWYGBBKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S.C19H20N4O3S/c1-3-30-22(27)25-20-13-16(9-11-23-20)19-14-24-15(2)21-18(19)10-12-26(21)31(28,29)17-7-5-4-6-8-17;1-12-19-15(6-8-23(19)27(2,26)14-3-4-14)16(10-21-12)13-5-7-20-17(9-13)22-18(25)11-24/h4-14H,3H2,1-2H3,(H,23,25,27);5-10,14,24H,2-4,11H2,1H3,(H,20,22,25).

What are the key properties of N-[4-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2-hydroxyacetamide;ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate?

N-[4-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2-hydroxyacetamide;ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate has a molecular weight of 820.95 g/mol, XLogP of 6.19, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]-2-hydroxyacetamide;ethyl N-[4-[1-(benzenesulfonyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 160861483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).