(5S)-5-[2-[benzyl(cyclopropylmethyl)amino]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C31H37N5O2S — CID 156696597

About (5S)-5-[2-[benzyl(cyclopropylmethyl)amino]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-5-[2-[benzyl(cyclopropylmethyl)amino]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 156696597) has the molecular formula C31H37N5O2S and a molecular weight of 543.74 g/mol. Its IUPAC name is (5S)-5-[2-[benzyl(cyclopropylmethyl)amino]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-5-[2-[benzyl(cyclopropylmethyl)amino]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 156696597
• Molecular Formula: C31H37N5O2S
• Molecular Weight: 543.74 g/mol
• Exact Mass: 543.27
• IUPAC Name: (5S)-5-[2-[benzyl(cyclopropylmethyl)amino]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1C[C@@H](n1ccnc1N(Cc1ccccc1)CC1CC1)CC2
• InChI: InChI=1S/C31H37N5O2S/c37-28(23-10-11-23)34-30-27(29(38)33-17-20-6-7-20)25-16-24(12-13-26(25)39-30)36-15-14-32-31(36)35(19-22-8-9-22)18-21-4-2-1-3-5-21/h1-5,14-15,20,22-24H,6-13,16-19H2,(H,33,38)(H,34,37)/t24-/m0/s1
• InChIKey: WOTAGMPGXVXVMB-DEOSSOPVSA-N
• XLogP: 5.58
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.74
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S)-5-[2-[benzyl(cyclopropylmethyl)amino]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 156696597) is (5S)-5-[2-[benzyl(cyclopropylmethyl)amino]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (5S)-5-[2-[benzyl(cyclopropylmethyl)amino]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1C[C@@H](n1ccnc1N(Cc1ccccc1)CC1CC1)CC2.

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

The InChIKey is WOTAGMPGXVXVMB-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H37N5O2S/c37-28(23-10-11-23)34-30-27(29(38)33-17-20-6-7-20)25-16-24(12-13-26(25)39-30)36-15-14-32-31(36)35(19-22-8-9-22)18-21-4-2-1-3-5-21/h1-5,14-15,20,22-24H,6-13,16-19H2,(H,33,38)(H,34,37)/t24-/m0/s1.

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

(5S)-5-[2-[benzyl(cyclopropylmethyl)amino]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 543.74 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[2-[benzyl(cyclopropylmethyl)amino]imidazol-1-yl]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 156696597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).