(5S)-2-(cyclopropylamino)-N-(cyclopropylmethyl)-5-[3-[[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H35N9OS — CID 146278775

About (5S)-2-(cyclopropylamino)-N-(cyclopropylmethyl)-5-[3-[[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-2-(cyclopropylamino)-N-(cyclopropylmethyl)-5-[3-[[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146278775) has the molecular formula C27H35N9OS and a molecular weight of 533.71 g/mol. Its IUPAC name is (5S)-2-(cyclopropylamino)-N-(cyclopropylmethyl)-5-[3-[[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-(cyclopropylamino)-N-(cyclopropylmethyl)-5-[3-[[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 146278775
• Molecular Formula: C27H35N9OS
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.27
• IUPAC Name: (5S)-2-(cyclopropylamino)-N-(cyclopropylmethyl)-5-[3-[[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(N2CC[C@H](Nc3nncn3[C@H]3CCc4sc(NC5CC5)c(C(=O)NCC5CC5)c4C3)C2)nn1
• InChI: InChI=1S/C27H35N9OS/c1-16-2-9-23(33-32-16)35-11-10-19(14-35)31-27-34-29-15-36(27)20-7-8-22-21(12-20)24(25(37)28-13-17-3-4-17)26(38-22)30-18-5-6-18/h2,9,15,17-20,30H,3-8,10-14H2,1H3,(H,28,37)(H,31,34)/t19-,20-/m0/s1
• InChIKey: SWBIJFZQQFEGBU-PMACEKPBSA-N
• XLogP: 3.57
• TPSA: 112.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(cyclopropylamino)-N-(cyclopropylmethyl)-5-[3-[[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (5S)-2-(cyclopropylamino)-N-(cyclopropylmethyl)-5-[3-[[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146278775) is (5S)-2-(cyclopropylamino)-N-(cyclopropylmethyl)-5-[3-[[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (5S)-2-(cyclopropylamino)-N-(cyclopropylmethyl)-5-[3-[[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (5S)-2-(cyclopropylamino)-N-(cyclopropylmethyl)-5-[3-[[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(N2CC[C@H](Nc3nncn3[C@H]3CCc4sc(NC5CC5)c(C(=O)NCC5CC5)c4C3)C2)nn1.

What is the InChIKey of (5S)-2-(cyclopropylamino)-N-(cyclopropylmethyl)-5-[3-[[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is SWBIJFZQQFEGBU-PMACEKPBSA-N. The full InChI is InChI=1S/C27H35N9OS/c1-16-2-9-23(33-32-16)35-11-10-19(14-35)31-27-34-29-15-36(27)20-7-8-22-21(12-20)24(25(37)28-13-17-3-4-17)26(38-22)30-18-5-6-18/h2,9,15,17-20,30H,3-8,10-14H2,1H3,(H,28,37)(H,31,34)/t19-,20-/m0/s1.

What are the key properties of (5S)-2-(cyclopropylamino)-N-(cyclopropylmethyl)-5-[3-[[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(5S)-2-(cyclopropylamino)-N-(cyclopropylmethyl)-5-[3-[[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 533.71 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-(cyclopropylamino)-N-(cyclopropylmethyl)-5-[3-[[(3S)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146278775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).