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

C23H28F2N6O2S2 — CID 156696514

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

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 156696514) has the molecular formula C23H28F2N6O2S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 156696514
• Molecular Formula: C23H28F2N6O2S2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.17
• IUPAC Name: (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cn1nc(C(F)F)cc1NC(=S)N[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
• InChI: InChI=1S/C23H28F2N6O2S2/c1-31-17(9-15(30-31)19(24)25)28-23(34)27-13-6-7-16-14(8-13)18(21(33)26-10-11-2-3-11)22(35-16)29-20(32)12-4-5-12/h9,11-13,19H,2-8,10H2,1H3,(H,26,33)(H,29,32)(H2,27,28,34)/t13-/m0/s1
• InChIKey: MCNUTDGXMHCURI-ZDUSSCGKSA-N
• XLogP: 3.75
• TPSA: 100.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 156696514) is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cn1nc(C(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-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is MCNUTDGXMHCURI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H28F2N6O2S2/c1-31-17(9-15(30-31)19(24)25)28-23(34)27-13-6-7-16-14(8-13)18(21(33)26-10-11-2-3-11)22(35-16)29-20(32)12-4-5-12/h9,11-13,19H,2-8,10H2,1H3,(H,26,33)(H,29,32)(H2,27,28,34)/t13-/m0/s1.

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

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 156696514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).