2-[[3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide

C30H29N5O4S — CID 156611084

About 2-[[3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide

2-[[3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide (PubChem CID 156611084) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is 2-[[3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide.

Molecular Properties

• Compound Name: 2-[[3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide
• PubChem CID: 156611084
• Molecular Formula: C30H29N5O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.19
• IUPAC Name: 2-[[3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide
• SMILES: CCC(SC1=Nc2ccccc2C2=NC(=O)C(CC(=O)NCc3ccccc3)N12)C(=O)Nc1cccc(OC)c1
• InChI: InChI=1S/C30H29N5O4S/c1-3-25(29(38)32-20-12-9-13-21(16-20)39-2)40-30-33-23-15-8-7-14-22(23)27-34-28(37)24(35(27)30)17-26(36)31-18-19-10-5-4-6-11-19/h4-16,24-25H,3,17-18H2,1-2H3,(H,31,36)(H,32,38)
• InChIKey: YDXNRUWVJINULY-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide?

The IUPAC name of 2-[[3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide (CID 156611084) is 2-[[3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide.

What is the SMILES notation for 2-[[3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide?

The canonical SMILES for 2-[[3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide is CCC(SC1=Nc2ccccc2C2=NC(=O)C(CC(=O)NCc3ccccc3)N12)C(=O)Nc1cccc(OC)c1.

What is the InChIKey of 2-[[3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide?

The InChIKey is YDXNRUWVJINULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-3-25(29(38)32-20-12-9-13-21(16-20)39-2)40-30-33-23-15-8-7-14-22(23)27-34-28(37)24(35(27)30)17-26(36)31-18-19-10-5-4-6-11-19/h4-16,24-25H,3,17-18H2,1-2H3,(H,31,36)(H,32,38).

What are the key properties of 2-[[3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide?

2-[[3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide has a molecular weight of 555.66 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide is sourced from PubChem (CID 156611084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).