3-[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-cyclohexylpropanamide

C28H30ClN5O4S — CID 163336655

About 3-[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-cyclohexylpropanamide

3-[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-cyclohexylpropanamide (PubChem CID 163336655) has the molecular formula C28H30ClN5O4S and a molecular weight of 568.10 g/mol. Its IUPAC name is 3-[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-cyclohexylpropanamide.

Molecular Properties

• Compound Name: 3-[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-cyclohexylpropanamide
• PubChem CID: 163336655
• Molecular Formula: C28H30ClN5O4S
• Molecular Weight: 568.10 g/mol
• Exact Mass: 567.17
• IUPAC Name: 3-[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-cyclohexylpropanamide
• SMILES: COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(=O)C(CCC(=O)NC4CCCCC4)N23)cc1Cl
• InChI: InChI=1S/C28H30ClN5O4S/c1-38-23-13-11-18(15-20(23)29)31-25(36)16-39-28-32-21-10-6-5-9-19(21)26-33-27(37)22(34(26)28)12-14-24(35)30-17-7-3-2-4-8-17/h5-6,9-11,13,15,17,22H,2-4,7-8,12,14,16H2,1H3,(H,30,35)(H,31,36)
• InChIKey: ACFBFOFWZSPXBS-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.10
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-cyclohexylpropanamide?

The IUPAC name of 3-[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-cyclohexylpropanamide (CID 163336655) is 3-[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-cyclohexylpropanamide.

What is the SMILES notation for 3-[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-cyclohexylpropanamide?

The canonical SMILES for 3-[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-cyclohexylpropanamide is COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(=O)C(CCC(=O)NC4CCCCC4)N23)cc1Cl.

What is the InChIKey of 3-[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-cyclohexylpropanamide?

The InChIKey is ACFBFOFWZSPXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4S/c1-38-23-13-11-18(15-20(23)29)31-25(36)16-39-28-32-21-10-6-5-9-19(21)26-33-27(37)22(34(26)28)12-14-24(35)30-17-7-3-2-4-8-17/h5-6,9-11,13,15,17,22H,2-4,7-8,12,14,16H2,1H3,(H,30,35)(H,31,36).

What are the key properties of 3-[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-cyclohexylpropanamide?

3-[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-cyclohexylpropanamide has a molecular weight of 568.10 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-cyclohexylpropanamide is sourced from PubChem (CID 163336655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).