N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

C27H26N4O3S — CID 135542822

About N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (PubChem CID 135542822) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
• PubChem CID: 135542822
• Molecular Formula: C27H26N4O3S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.17
• IUPAC Name: N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
• SMILES: CN(CC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C27H26N4O3S/c1-31(15-22-28-20-13-7-5-11-18(20)26(34)29-22)16-23(32)30-27-24(19-12-6-8-14-21(19)35-27)25(33)17-9-3-2-4-10-17/h2-5,7,9-11,13H,6,8,12,14-16H2,1H3,(H,30,32)(H,28,29,34)
• InChIKey: PZINYJZIHKQWDF-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The IUPAC name of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (CID 135542822) is N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

What is the SMILES notation for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The canonical SMILES for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is CN(CC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)Cc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The InChIKey is PZINYJZIHKQWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-31(15-22-28-20-13-7-5-11-18(20)26(34)29-22)16-23(32)30-27-24(19-12-6-8-14-21(19)35-27)25(33)17-9-3-2-4-10-17/h2-5,7,9-11,13H,6,8,12,14-16H2,1H3,(H,30,32)(H,28,29,34).

What are the key properties of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide has a molecular weight of 486.60 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 135542822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).