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

C22H29N7O2S2 — CID 175152539

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

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(5-methyl-1H-pyrazol-3-yl)amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 175152539) has the molecular formula C22H29N7O2S2 and a molecular weight of 487.66 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(5-methyl-1H-pyrazol-3-yl)amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(5-methyl-1H-pyrazol-3-yl)amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 175152539
• Molecular Formula: C22H29N7O2S2
• Molecular Weight: 487.66 g/mol
• Exact Mass: 487.18
• IUPAC Name: (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(5-methyl-1H-pyrazol-3-yl)amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1cc(NNC(=S)N[C@H]2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)n[nH]1
• InChI: InChI=1S/C22H29N7O2S2/c1-11-8-17(27-26-11)28-29-22(32)24-14-6-7-16-15(9-14)18(20(31)23-10-12-2-3-12)21(33-16)25-19(30)13-4-5-13/h8,12-14H,2-7,9-10H2,1H3,(H,23,31)(H,25,30)(H2,24,29,32)(H2,26,27,28)/t14-/m0/s1
• InChIKey: DYYWOSSBRBIQTL-AWEZNQCLSA-N
• XLogP: 2.62
• TPSA: 122.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.66
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(5-methyl-1H-pyrazol-3-yl)amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 175152539) is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(5-methyl-1H-pyrazol-3-yl)amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

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

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

The InChIKey is DYYWOSSBRBIQTL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H29N7O2S2/c1-11-8-17(27-26-11)28-29-22(32)24-14-6-7-16-15(9-14)18(20(31)23-10-12-2-3-12)21(33-16)25-19(30)13-4-5-13/h8,12-14H,2-7,9-10H2,1H3,(H,23,31)(H,25,30)(H2,24,29,32)(H2,26,27,28)/t14-/m0/s1.

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

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(5-methyl-1H-pyrazol-3-yl)amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 487.66 g/mol, XLogP of 2.62, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(5-methyl-1H-pyrazol-3-yl)amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 175152539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).