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

C26H34N6O3S2 — CID 146278970

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

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[5-methyl-2-(oxolan-3-yl)pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146278970) has the molecular formula C26H34N6O3S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[5-methyl-2-(oxolan-3-yl)pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[5-methyl-2-(oxolan-3-yl)pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 146278970
• Molecular Formula: C26H34N6O3S2
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.21
• IUPAC Name: (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[5-methyl-2-(oxolan-3-yl)pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1cc(NC(=S)N[C@H]2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)n(C2CCOC2)n1
• InChI: InChI=1S/C26H34N6O3S2/c1-14-10-21(32(31-14)18-8-9-35-13-18)29-26(36)28-17-6-7-20-19(11-17)22(24(34)27-12-15-2-3-15)25(37-20)30-23(33)16-4-5-16/h10,15-18H,2-9,11-13H2,1H3,(H,27,34)(H,30,33)(H2,28,29,36)/t17-,18?/m0/s1
• InChIKey: DMVZINKSGLGLTR-ZENAZSQFSA-N
• XLogP: 3.55
• 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	542.73
LogP ≤ 5	3.55
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-[[5-methyl-2-(oxolan-3-yl)pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[5-methyl-2-(oxolan-3-yl)pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146278970) is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[5-methyl-2-(oxolan-3-yl)pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[5-methyl-2-(oxolan-3-yl)pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(NC(=S)N[C@H]2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)n(C2CCOC2)n1.

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

The InChIKey is DMVZINKSGLGLTR-ZENAZSQFSA-N. The full InChI is InChI=1S/C26H34N6O3S2/c1-14-10-21(32(31-14)18-8-9-35-13-18)29-26(36)28-17-6-7-20-19(11-17)22(24(34)27-12-15-2-3-15)25(37-20)30-23(33)16-4-5-16/h10,15-18H,2-9,11-13H2,1H3,(H,27,34)(H,30,33)(H2,28,29,36)/t17-,18?/m0/s1.

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

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[5-methyl-2-(oxolan-3-yl)pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 542.73 g/mol, XLogP of 3.55, 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-[[5-methyl-2-(oxolan-3-yl)pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146278970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).