N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C19H18ClN3O2S2 — CID 27884069

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2c1=O
InChIInChI=1S/C19H18ClN3O2S2/c1-2-23-18(25)15-8-3-12(11-16(15)22-19(23)26)17(24)21-9-10-27-14-6-4-13(20)5-7-14/h3-8,11H,2,9-10H2,1H3,(H,21,24)(H,22,26)
InChIKeyMDCCJVUTEYRNQE-UHFFFAOYSA-N
MW419.96 g/mol
LogP4.25
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 27884069) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID27884069
Molecular FormulaC19H18ClN3O2S2
Molecular Weight419.96 g/mol
Exact Mass419.05
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCn1c(=S)[nH]c2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2c1=O
InChIInChI=1S/C19H18ClN3O2S2/c1-2-23-18(25)15-8-3-12(11-16(15)22-19(23)26)17(24)21-9-10-27-14-6-4-13(20)5-7-14/h3-8,11H,2,9-10H2,1H3,(H,21,24)(H,22,26)
InChIKeyMDCCJVUTEYRNQE-UHFFFAOYSA-N
XLogP4.25
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[2-(4-chlorophenyl)sulfanylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27883906
N-(3-butoxypropyl)-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27683039
3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4597377
N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27534704
3-ethyl-N-[2-(4-fluorophenoxy)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37361632
3-ethyl-4-oxo-N-(3-phenylprop-2-ynyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24622883
3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
3-ethyl-N-(furan-3-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51120102
N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37250315
3-ethyl-N-(5-methylhexan-2-yl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134061413
N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5078345

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 27884069) is N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCn1c(=S)[nH]c2cc(C(=O)NCCSc3ccc(Cl)cc3)ccc2c1=O.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is MDCCJVUTEYRNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c1-2-23-18(25)15-8-3-12(11-16(15)22-19(23)26)17(24)21-9-10-27-14-6-4-13(20)5-7-14/h3-8,11H,2,9-10H2,1H3,(H,21,24)(H,22,26).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 419.96 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 27884069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).