(5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide

C21H23N3O2S — CID 99759058

About (5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide

(5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide (PubChem CID 99759058) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is (5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: (5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
• PubChem CID: 99759058
• Molecular Formula: C21H23N3O2S
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.15
• IUPAC Name: (5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
• SMILES: CSc1cccc(NC(=O)c2ccc3c(c2)N(C)[C@@H]2CCCCN2C3=O)c1
• InChI: InChI=1S/C21H23N3O2S/c1-23-18-12-14(20(25)22-15-6-5-7-16(13-15)27-2)9-10-17(18)21(26)24-11-4-3-8-19(23)24/h5-7,9-10,12-13,19H,3-4,8,11H2,1-2H3,(H,22,25)/t19-/m0/s1
• InChIKey: PXQOFJWNDSNMJG-IBGZPJMESA-N
• XLogP: 4.06
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.50
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?

The IUPAC name of (5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide (CID 99759058) is (5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide.

What is the SMILES notation for (5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?

The canonical SMILES for (5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide is CSc1cccc(NC(=O)c2ccc3c(c2)N(C)[C@@H]2CCCCN2C3=O)c1.

What is the InChIKey of (5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?

The InChIKey is PXQOFJWNDSNMJG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-23-18-12-14(20(25)22-15-6-5-7-16(13-15)27-2)9-10-17(18)21(26)24-11-4-3-8-19(23)24/h5-7,9-10,12-13,19H,3-4,8,11H2,1-2H3,(H,22,25)/t19-/m0/s1.

What are the key properties of (5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?

(5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS)-5-methyl-N-(3-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 99759058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).