N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

C28H27N5O2S — CID 46561463

About N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 46561463) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
• PubChem CID: 46561463
• Molecular Formula: C28H27N5O2S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.19
• IUPAC Name: N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
• SMILES: O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NC(Cc1ccccc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C28H27N5O2S/c34-24(14-15-33-17-29-27-25(28(33)35)19-10-4-7-13-23(19)36-27)30-22(16-18-8-2-1-3-9-18)26-31-20-11-5-6-12-21(20)32-26/h1-3,5-6,8-9,11-12,17,22H,4,7,10,13-16H2,(H,30,34)(H,31,32)
• InChIKey: PNUVUCKQOFJJSX-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 46561463) is N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NC(Cc1ccccc1)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

The InChIKey is PNUVUCKQOFJJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c34-24(14-15-33-17-29-27-25(28(33)35)19-10-4-7-13-23(19)36-27)30-22(16-18-8-2-1-3-9-18)26-31-20-11-5-6-12-21(20)32-26/h1-3,5-6,8-9,11-12,17,22H,4,7,10,13-16H2,(H,30,34)(H,31,32).

What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?

N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 497.62 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 46561463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).