(3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide

C20H21ClN4O3S — CID 135953944

About (3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide

(3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide (PubChem CID 135953944) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is (3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide.

Molecular Properties

• Compound Name: (3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide
• PubChem CID: 135953944
• Molecular Formula: C20H21ClN4O3S
• Molecular Weight: 432.93 g/mol
• Exact Mass: 432.10
• IUPAC Name: (3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide
• SMILES: CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C[C@@H](NC(C)=O)c1cccs1
• InChI: InChI=1S/C20H21ClN4O3S/c1-3-25(19(27)10-16(22-12(2)26)17-5-4-8-29-17)11-18-23-15-9-13(21)6-7-14(15)20(28)24-18/h4-9,16H,3,10-11H2,1-2H3,(H,22,26)(H,23,24,28)/t16-/m1/s1
• InChIKey: USSNEDYXEWDHTQ-MRXNPFEDSA-N
• XLogP: 3.25
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.93
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide?

The IUPAC name of (3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide (CID 135953944) is (3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide.

What is the SMILES notation for (3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide?

The canonical SMILES for (3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide is CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C[C@@H](NC(C)=O)c1cccs1.

What is the InChIKey of (3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide?

The InChIKey is USSNEDYXEWDHTQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-3-25(19(27)10-16(22-12(2)26)17-5-4-8-29-17)11-18-23-15-9-13(21)6-7-14(15)20(28)24-18/h4-9,16H,3,10-11H2,1-2H3,(H,22,26)(H,23,24,28)/t16-/m1/s1.

What are the key properties of (3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide?

(3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide has a molecular weight of 432.93 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 135953944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).