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

C25H28N6O2S — CID 167608830

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

(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-(pyridin-3-ylamino)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167608830) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-(pyridin-3-ylamino)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-(pyridin-3-ylamino)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 167608830
• Molecular Formula: C25H28N6O2S
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.20
• IUPAC Name: (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-(pyridin-3-ylamino)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(NCC1CC1)c1c(CC(=O)C2CC2)sc2c1C[C@@H](n1cnnc1Nc1cccnc1)CC2
• InChI: InChI=1S/C25H28N6O2S/c32-20(16-5-6-16)11-22-23(24(33)27-12-15-3-4-15)19-10-18(7-8-21(19)34-22)31-14-28-30-25(31)29-17-2-1-9-26-13-17/h1-2,9,13-16,18H,3-8,10-12H2,(H,27,33)(H,29,30)/t18-/m0/s1
• InChIKey: KUCRFFLOPDXDNZ-SFHVURJKSA-N
• XLogP: 3.87
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-(pyridin-3-ylamino)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167608830) is (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-(pyridin-3-ylamino)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-(pyridin-3-ylamino)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-(pyridin-3-ylamino)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCC1CC1)c1c(CC(=O)C2CC2)sc2c1C[C@@H](n1cnnc1Nc1cccnc1)CC2.

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

The InChIKey is KUCRFFLOPDXDNZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N6O2S/c32-20(16-5-6-16)11-22-23(24(33)27-12-15-3-4-15)19-10-18(7-8-21(19)34-22)31-14-28-30-25(31)29-17-2-1-9-26-13-17/h1-2,9,13-16,18H,3-8,10-12H2,(H,27,33)(H,29,30)/t18-/m0/s1.

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

(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-(pyridin-3-ylamino)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 476.61 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-(pyridin-3-ylamino)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167608830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).