N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]sulfanyl-6,7-dihydro-1-benzothiophene-3-carboxamide

C37H50FN5O4S2 — CID 154677562

About N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]sulfanyl-6,7-dihydro-1-benzothiophene-3-carboxamide

N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]sulfanyl-6,7-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 154677562) has the molecular formula C37H50FN5O4S2 and a molecular weight of 711.97 g/mol. Its IUPAC name is N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]sulfanyl-6,7-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]sulfanyl-6,7-dihydro-1-benzothiophene-3-carboxamide
• PubChem CID: 154677562
• Molecular Formula: C37H50FN5O4S2
• Molecular Weight: 711.97 g/mol
• Exact Mass: 711.33
• IUPAC Name: N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]sulfanyl-6,7-dihydro-1-benzothiophene-3-carboxamide
• SMILES: CCC(=O)NC(C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@](C)(SNC(=O)c2csc3c2C=CCC3)C2CCCCCC2)c(F)c1
• InChI: InChI=1S/C37H50FN5O4S2/c1-5-32(44)40-33(35(46)43-20-18-42(4)19-21-43)24(2)25-16-17-30(29(38)22-25)39-36(47)37(3,26-12-8-6-7-9-13-26)49-41-34(45)28-23-48-31-15-11-10-14-27(28)31/h10,14,16-17,22-24,26,33H,5-9,11-13,15,18-21H2,1-4H3,(H,39,47)(H,40,44)(H,41,45)/t24-,33?,37+/m0/s1
• InChIKey: VSEPILZKKHFWDG-QKXKUFRRSA-N
• XLogP: 6.36
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.97
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]sulfanyl-6,7-dihydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]sulfanyl-6,7-dihydro-1-benzothiophene-3-carboxamide (CID 154677562) is N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]sulfanyl-6,7-dihydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]sulfanyl-6,7-dihydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]sulfanyl-6,7-dihydro-1-benzothiophene-3-carboxamide is CCC(=O)NC(C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@](C)(SNC(=O)c2csc3c2C=CCC3)C2CCCCCC2)c(F)c1.

What is the InChIKey of N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]sulfanyl-6,7-dihydro-1-benzothiophene-3-carboxamide?

The InChIKey is VSEPILZKKHFWDG-QKXKUFRRSA-N. The full InChI is InChI=1S/C37H50FN5O4S2/c1-5-32(44)40-33(35(46)43-20-18-42(4)19-21-43)24(2)25-16-17-30(29(38)22-25)39-36(47)37(3,26-12-8-6-7-9-13-26)49-41-34(45)28-23-48-31-15-11-10-14-27(28)31/h10,14,16-17,22-24,26,33H,5-9,11-13,15,18-21H2,1-4H3,(H,39,47)(H,40,44)(H,41,45)/t24-,33?,37+/m0/s1.

What are the key properties of N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]sulfanyl-6,7-dihydro-1-benzothiophene-3-carboxamide?

N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]sulfanyl-6,7-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 711.97 g/mol, XLogP of 6.36, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]sulfanyl-6,7-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 154677562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).