N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C21H21Cl2N3O3S — CID 45353199

IUPACN-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)NC(C)c3ccc(Cl)c(Cl)c3)ccc2c1=O
InChIInChI=1S/C21H21Cl2N3O3S/c1-12(13-5-7-16(22)17(23)10-13)24-19(27)14-4-6-15-18(11-14)25-21(30)26(20(15)28)8-3-9-29-2/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,27)(H,25,30)
InChIKeyZWRXIQNFOSCJHP-UHFFFAOYSA-N
MW466.39 g/mol
LogP4.89
Rot. Bonds7

About N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 45353199) has the molecular formula C21H21Cl2N3O3S and a molecular weight of 466.39 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID45353199
Molecular FormulaC21H21Cl2N3O3S
Molecular Weight466.39 g/mol
Exact Mass465.07
IUPAC NameN-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)NC(C)c3ccc(Cl)c(Cl)c3)ccc2c1=O
InChIInChI=1S/C21H21Cl2N3O3S/c1-12(13-5-7-16(22)17(23)10-13)24-19(27)14-4-6-15-18(11-14)25-21(30)26(20(15)28)8-3-9-29-2/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,27)(H,25,30)
InChIKeyZWRXIQNFOSCJHP-UHFFFAOYSA-N
XLogP4.89
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 54.89
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-[1-(4-ethoxyphenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55474853
3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55462249
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55461538
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55457792
3-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55519539
N-(2,2-diphenylpropyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541954
N-[2-(diethylamino)-2-phenylethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46543040
3-(3-methoxypropyl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520837
N-(2,3-dimethylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55430434
N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541406
N-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134012744

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 45353199) is N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COCCCn1c(=S)[nH]c2cc(C(=O)NC(C)c3ccc(Cl)c(Cl)c3)ccc2c1=O.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is ZWRXIQNFOSCJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3S/c1-12(13-5-7-16(22)17(23)10-13)24-19(27)14-4-6-15-18(11-14)25-21(30)26(20(15)28)8-3-9-29-2/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,27)(H,25,30).
What are the key properties of N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 466.39 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 45353199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).