(2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide

C30H31N5O3S2 — CID 98357182

About (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide

(2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (PubChem CID 98357182) has the molecular formula C30H31N5O3S2 and a molecular weight of 573.74 g/mol. Its IUPAC name is (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• PubChem CID: 98357182
• Molecular Formula: C30H31N5O3S2
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.19
• IUPAC Name: (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• SMILES: CCc1ccc(NC(=O)[C@H](CC)SC2=Nc3ccccc3C3=N[C@H](CCC(=O)NCc4cccs4)C(=O)N23)cc1
• InChI: InChI=1S/C30H31N5O3S2/c1-3-19-11-13-20(14-12-19)32-28(37)25(4-2)40-30-34-23-10-6-5-9-22(23)27-33-24(29(38)35(27)30)15-16-26(36)31-18-21-8-7-17-39-21/h5-14,17,24-25H,3-4,15-16,18H2,1-2H3,(H,31,36)(H,32,37)/t24-,25+/m1/s1
• InChIKey: LMXLHMNAYAMWAG-RPBOFIJWSA-N
• XLogP: 5.52
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The IUPAC name of (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (CID 98357182) is (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

What is the SMILES notation for (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The canonical SMILES for (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is CCc1ccc(NC(=O)[C@H](CC)SC2=Nc3ccccc3C3=N[C@H](CCC(=O)NCc4cccs4)C(=O)N23)cc1.

What is the InChIKey of (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The InChIKey is LMXLHMNAYAMWAG-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H31N5O3S2/c1-3-19-11-13-20(14-12-19)32-28(37)25(4-2)40-30-34-23-10-6-5-9-22(23)27-33-24(29(38)35(27)30)15-16-26(36)31-18-21-8-7-17-39-21/h5-14,17,24-25H,3-4,15-16,18H2,1-2H3,(H,31,36)(H,32,37)/t24-,25+/m1/s1.

What are the key properties of (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

(2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide has a molecular weight of 573.74 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-ethylphenyl)-2-[[(2R)-3-oxo-2-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is sourced from PubChem (CID 98357182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).