dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium

C21H29N4O2S+ — CID 7588059

About dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium

dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium (PubChem CID 7588059) has the molecular formula C21H29N4O2S+ and a molecular weight of 401.56 g/mol. Its IUPAC name is dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium
• PubChem CID: 7588059
• Molecular Formula: C21H29N4O2S+
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.20
• IUPAC Name: dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium
• SMILES: Cc1cccc(NC(=O)CSc2nc(=O)n(CC[NH+](C)C)c3c2CCCC3)c1
• InChI: InChI=1S/C21H28N4O2S/c1-15-7-6-8-16(13-15)22-19(26)14-28-20-17-9-4-5-10-18(17)25(21(27)23-20)12-11-24(2)3/h6-8,13H,4-5,9-12,14H2,1-3H3,(H,22,26)/p+1
• InChIKey: HAEVXMMKQPQKJM-UHFFFAOYSA-O
• XLogP: 1.31
• TPSA: 68.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium?

The IUPAC name of dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium (CID 7588059) is dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium.

What is the SMILES notation for dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium?

The canonical SMILES for dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium is Cc1cccc(NC(=O)CSc2nc(=O)n(CC[NH+](C)C)c3c2CCCC3)c1.

What is the InChIKey of dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium?

The InChIKey is HAEVXMMKQPQKJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N4O2S/c1-15-7-6-8-16(13-15)22-19(26)14-28-20-17-9-4-5-10-18(17)25(21(27)23-20)12-11-24(2)3/h6-8,13H,4-5,9-12,14H2,1-3H3,(H,22,26)/p+1.

What are the key properties of dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium?

dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium has a molecular weight of 401.56 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium is sourced from PubChem (CID 7588059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).