(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide

C27H23F3N4O4S2 — CID 134371502

About (2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide

(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide (PubChem CID 134371502) has the molecular formula C27H23F3N4O4S2 and a molecular weight of 588.63 g/mol. Its IUPAC name is (2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide
• PubChem CID: 134371502
• Molecular Formula: C27H23F3N4O4S2
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.11
• IUPAC Name: (2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide
• SMILES: CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cc(F)ccc21)c1ccc2sccc2c1
• InChI: InChI=1S/C27H23F3N4O4S2/c1-33(22-3-5-25-18(14-22)7-9-39-25)26(35)23(12-16-10-20(29)15-21(30)11-16)31-27(36)32-40(37,38)34-8-6-17-13-19(28)2-4-24(17)34/h2-5,7,9-11,13-15,23H,6,8,12H2,1H3,(H2,31,32,36)/t23-/m0/s1
• InChIKey: HEWOSNUTBCDQFO-QHCPKHFHSA-N
• XLogP: 4.50
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide?

The IUPAC name of (2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide (CID 134371502) is (2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide.

What is the SMILES notation for (2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide?

The canonical SMILES for (2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2cc(F)ccc21)c1ccc2sccc2c1.

What is the InChIKey of (2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide?

The InChIKey is HEWOSNUTBCDQFO-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23F3N4O4S2/c1-33(22-3-5-25-18(14-22)7-9-39-25)26(35)23(12-16-10-20(29)15-21(30)11-16)31-27(36)32-40(37,38)34-8-6-17-13-19(28)2-4-24(17)34/h2-5,7,9-11,13-15,23H,6,8,12H2,1H3,(H2,31,32,36)/t23-/m0/s1.

What are the key properties of (2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide?

(2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide has a molecular weight of 588.63 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-benzothiophen-5-yl)-3-(3,5-difluorophenyl)-2-[(5-fluoro-2,3-dihydroindol-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide is sourced from PubChem (CID 134371502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).