dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium

C22H27N4O2S+ — CID 7582822

IUPACdimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
SMILESCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+](C)C)c1
InChIInChI=1S/C22H26N4O2S/c1-16-8-6-9-17(14-16)23-20(27)15-29-22-24-19-11-5-4-10-18(19)21(28)26(22)13-7-12-25(2)3/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,23,27)/p+1
InChIKeyNEXFCFIOUPGZJL-UHFFFAOYSA-O
MW411.55 g/mol
LogP1.97
Rot. Bonds8

About dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium

dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium (PubChem CID 7582822) has the molecular formula C22H27N4O2S+ and a molecular weight of 411.55 g/mol. Its IUPAC name is dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
PubChem CID7582822
Molecular FormulaC22H27N4O2S+
Molecular Weight411.55 g/mol
Exact Mass411.18
IUPAC Namedimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
SMILESCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+](C)C)c1
InChIInChI=1S/C22H26N4O2S/c1-16-8-6-9-17(14-16)23-20(27)15-29-22-24-19-11-5-4-10-18(19)21(28)26(22)13-7-12-25(2)3/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,23,27)/p+1
InChIKeyNEXFCFIOUPGZJL-UHFFFAOYSA-O
XLogP1.97
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium with MolForge

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Related Compounds

2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7855403
3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
CID 7582870
N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3494579
2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 7582860
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
N-(3-fluorophenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575276
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium
CID 9374241
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 3900360
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7863485
N-(2-bromo-4-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 29154593
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium?
The IUPAC name of dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium (CID 7582822) is dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium?
The canonical SMILES for dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium is Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+](C)C)c1.
What is the InChIKey of dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium?
The InChIKey is NEXFCFIOUPGZJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4O2S/c1-16-8-6-9-17(14-16)23-20(27)15-29-22-24-19-11-5-4-10-18(19)21(28)26(22)13-7-12-25(2)3/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,23,27)/p+1.
What are the key properties of dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium?
dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium has a molecular weight of 411.55 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium is sourced from PubChem (CID 7582822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).