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

C24H32N6O2S — CID 167671699

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

N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167671699) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 167671699
• Molecular Formula: C24H32N6O2S
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.23
• IUPAC Name: N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(NCC1CC1)c1c(CC(=O)C2CC2)sc2c1CC(n1cnnc1N[C@H]1CCNC1)CC2
• InChI: InChI=1S/C24H32N6O2S/c31-19(15-3-4-15)10-21-22(23(32)26-11-14-1-2-14)18-9-17(5-6-20(18)33-21)30-13-27-29-24(30)28-16-7-8-25-12-16/h13-17,25H,1-12H2,(H,26,32)(H,28,29)/t16-,17?/m0/s1
• InChIKey: UFCNUHFHFVXNQA-BHWOMJMDSA-N
• XLogP: 2.50
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.63
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167671699) is N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[(3S)-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 N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCC1CC1)c1c(CC(=O)C2CC2)sc2c1CC(n1cnnc1N[C@H]1CCNC1)CC2.

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

The InChIKey is UFCNUHFHFVXNQA-BHWOMJMDSA-N. The full InChI is InChI=1S/C24H32N6O2S/c31-19(15-3-4-15)10-21-22(23(32)26-11-14-1-2-14)18-9-17(5-6-20(18)33-21)30-13-27-29-24(30)28-16-7-8-25-12-16/h13-17,25H,1-12H2,(H,26,32)(H,28,29)/t16-,17?/m0/s1.

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

N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 468.63 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167671699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).