(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H27F3N6O3S2 — CID 156696286

About (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 156696286) has the molecular formula C23H27F3N6O3S2 and a molecular weight of 556.64 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 156696286
• Molecular Formula: C23H27F3N6O3S2
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.15
• IUPAC Name: (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cn1nc(OC(F)(F)F)cc1NC(=S)N[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
• InChI: InChI=1S/C23H27F3N6O3S2/c1-32-16(9-17(31-32)35-23(24,25)26)29-22(36)28-13-6-7-15-14(8-13)18(20(34)27-10-11-2-3-11)21(37-15)30-19(33)12-4-5-12/h9,11-13H,2-8,10H2,1H3,(H,27,34)(H,30,33)(H2,28,29,36)/t13-/m0/s1
• InChIKey: RATRUXNKZONGOL-ZDUSSCGKSA-N
• XLogP: 3.71
• TPSA: 109.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 156696286) is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cn1nc(OC(F)(F)F)cc1NC(=S)N[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.

What is the InChIKey of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is RATRUXNKZONGOL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H27F3N6O3S2/c1-32-16(9-17(31-32)35-23(24,25)26)29-22(36)28-13-6-7-15-14(8-13)18(20(34)27-10-11-2-3-11)21(37-15)30-19(33)12-4-5-12/h9,11-13H,2-8,10H2,1H3,(H,27,34)(H,30,33)(H2,28,29,36)/t13-/m0/s1.

What are the key properties of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 3.71, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 156696286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).