5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-2-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide

C31H30FN5O2S2 — CID 138645153

About 5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-2-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide

5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-2-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 138645153) has the molecular formula C31H30FN5O2S2 and a molecular weight of 587.75 g/mol. Its IUPAC name is 5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-2-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-2-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 138645153
• Molecular Formula: C31H30FN5O2S2
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.18
• IUPAC Name: 5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-2-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(C2CN=C(C)S2)oc2cc(N(C)SC)c(-c3ccc4c(n3)-c3cc5c(n3CC4)CCC=C5F)cc12
• InChI: InChI=1S/C31H30FN5O2S2/c1-16-34-15-27(41-16)30-28(31(38)33-2)20-12-19(24(36(3)40-4)14-26(20)39-30)22-9-8-17-10-11-37-23-7-5-6-21(32)18(23)13-25(37)29(17)35-22/h6,8-9,12-14,27H,5,7,10-11,15H2,1-4H3,(H,33,38)
• InChIKey: UXKUDRVNNPGSBL-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 75.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-2-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-2-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide (CID 138645153) is 5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-2-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-2-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-2-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(C2CN=C(C)S2)oc2cc(N(C)SC)c(-c3ccc4c(n3)-c3cc5c(n3CC4)CCC=C5F)cc12.

What is the InChIKey of 5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-2-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is UXKUDRVNNPGSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O2S2/c1-16-34-15-27(41-16)30-28(31(38)33-2)20-12-19(24(36(3)40-4)14-26(20)39-30)22-9-8-17-10-11-37-23-7-5-6-21(32)18(23)13-25(37)29(17)35-22/h6,8-9,12-14,27H,5,7,10-11,15H2,1-4H3,(H,33,38).

What are the key properties of 5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-2-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-2-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 587.75 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-2-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 138645153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).