3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide

C17H17N3O2S3 — CID 24551793

IUPAC3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)NCCSCc3ccsc3)ccc2c1=O
InChIInChI=1S/C17H17N3O2S3/c1-20-16(22)13-3-2-12(8-14(13)19-17(20)23)15(21)18-5-7-25-10-11-4-6-24-9-11/h2-4,6,8-9H,5,7,10H2,1H3,(H,18,21)(H,19,23)
InChIKeyWYOJDPPAQXVXJN-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.32
Rot. Bonds6

About 3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide

3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide (PubChem CID 24551793) has the molecular formula C17H17N3O2S3 and a molecular weight of 391.54 g/mol. Its IUPAC name is 3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide
PubChem CID24551793
Molecular FormulaC17H17N3O2S3
Molecular Weight391.54 g/mol
Exact Mass391.05
IUPAC Name3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide
SMILESCn1c(=S)[nH]c2cc(C(=O)NCCSCc3ccsc3)ccc2c1=O
InChIInChI=1S/C17H17N3O2S3/c1-20-16(22)13-3-2-12(8-14(13)19-17(20)23)15(21)18-5-7-25-10-11-4-6-24-9-11/h2-4,6,8-9H,5,7,10H2,1H3,(H,18,21)(H,19,23)
InChIKeyWYOJDPPAQXVXJN-UHFFFAOYSA-N
XLogP3.32
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
3-(3-methoxypropyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55415012
N-[2-(3-chlorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27838953
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 25317081
N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27888371
N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24663733
N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 15996626
N-(2-hydroxy-3,3-dimethylbutyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102559774
3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515371
N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47142656
3-methyl-N-[(2S)-3-methylbutan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98300185

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide (CID 24551793) is 3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide is Cn1c(=S)[nH]c2cc(C(=O)NCCSCc3ccsc3)ccc2c1=O.
What is the InChIKey of 3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide?
The InChIKey is WYOJDPPAQXVXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S3/c1-20-16(22)13-3-2-12(8-14(13)19-17(20)23)15(21)18-5-7-25-10-11-4-6-24-9-11/h2-4,6,8-9H,5,7,10H2,1H3,(H,18,21)(H,19,23).
What are the key properties of 3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide?
3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-2-sulfanylidene-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 24551793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).