N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide

C31H25N5O3S2 — CID 91280683

About N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide (PubChem CID 91280683) has the molecular formula C31H25N5O3S2 and a molecular weight of 579.71 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide
• PubChem CID: 91280683
• Molecular Formula: C31H25N5O3S2
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.14
• IUPAC Name: N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide
• SMILES: NC(=O)CCn1c(NC(=O)c2ccc(-c3cc4ccccc4s3)s2)nc2cc(NCC(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C31H25N5O3S2/c32-29(38)14-15-36-23-11-10-21(33-18-24(37)19-6-2-1-3-7-19)17-22(23)34-31(36)35-30(39)27-13-12-26(41-27)28-16-20-8-4-5-9-25(20)40-28/h1-13,16-17,33H,14-15,18H2,(H2,32,38)(H,34,35,39)
• InChIKey: PKOCGJJBAHYQSK-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 119.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide?

The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide (CID 91280683) is N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide is NC(=O)CCn1c(NC(=O)c2ccc(-c3cc4ccccc4s3)s2)nc2cc(NCC(=O)c3ccccc3)ccc21.

What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide?

The InChIKey is PKOCGJJBAHYQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3S2/c32-29(38)14-15-36-23-11-10-21(33-18-24(37)19-6-2-1-3-7-19)17-22(23)34-31(36)35-30(39)27-13-12-26(41-27)28-16-20-8-4-5-9-25(20)40-28/h1-13,16-17,33H,14-15,18H2,(H2,32,38)(H,34,35,39).

What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide?

N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide has a molecular weight of 579.71 g/mol, XLogP of 6.40, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-amino-3-oxopropyl)-5-(phenacylamino)benzimidazol-2-yl]-5-(1-benzothiophen-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 91280683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).