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

C31H31N5O5S — CID 98357650

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

(2R)-N-(3-methoxyphenyl)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (PubChem CID 98357650) has the molecular formula C31H31N5O5S and a molecular weight of 585.69 g/mol. Its IUPAC name is (2R)-N-(3-methoxyphenyl)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-(3-methoxyphenyl)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• PubChem CID: 98357650
• Molecular Formula: C31H31N5O5S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.20
• IUPAC Name: (2R)-N-(3-methoxyphenyl)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• SMILES: CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccccc3OC)C(=O)N12)C(=O)Nc1cccc(OC)c1
• InChI: InChI=1S/C31H31N5O5S/c1-4-26(29(38)33-20-11-9-12-21(16-20)40-2)42-31-35-23-14-7-6-13-22(23)28-34-24(30(39)36(28)31)17-27(37)32-18-19-10-5-8-15-25(19)41-3/h5-16,24,26H,4,17-18H2,1-3H3,(H,32,37)(H,33,38)/t24-,26+/m0/s1
• InChIKey: TXPTYNUZELKNJO-AZGAKELHSA-N
• XLogP: 4.52
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-N-(3-methoxyphenyl)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (CID 98357650) is (2R)-N-(3-methoxyphenyl)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

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

The canonical SMILES for (2R)-N-(3-methoxyphenyl)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccccc3OC)C(=O)N12)C(=O)Nc1cccc(OC)c1.

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

The InChIKey is TXPTYNUZELKNJO-AZGAKELHSA-N. The full InChI is InChI=1S/C31H31N5O5S/c1-4-26(29(38)33-20-11-9-12-21(16-20)40-2)42-31-35-23-14-7-6-13-22(23)28-34-24(30(39)36(28)31)17-27(37)32-18-19-10-5-8-15-25(19)41-3/h5-16,24,26H,4,17-18H2,1-3H3,(H,32,37)(H,33,38)/t24-,26+/m0/s1.

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

(2R)-N-(3-methoxyphenyl)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide has a molecular weight of 585.69 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(3-methoxyphenyl)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is sourced from PubChem (CID 98357650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).