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

C21H22ClN3O3S — CID 134012744

IUPACN-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)N(C)Cc3ccccc3Cl)ccc2c1=O
InChIInChI=1S/C21H22ClN3O3S/c1-24(13-15-6-3-4-7-17(15)22)19(26)14-8-9-16-18(12-14)23-21(29)25(20(16)27)10-5-11-28-2/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,23,29)
InChIKeyLZZRSYWQHFBGKB-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.02
Rot. Bonds7

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

N-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 134012744) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID134012744
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC NameN-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)N(C)Cc3ccccc3Cl)ccc2c1=O
InChIInChI=1S/C21H22ClN3O3S/c1-24(13-15-6-3-4-7-17(15)22)19(26)14-8-9-16-18(12-14)23-21(29)25(20(16)27)10-5-11-28-2/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,23,29)
InChIKeyLZZRSYWQHFBGKB-UHFFFAOYSA-N
XLogP4.02
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.02
H-Bond Donors ≤ 51
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-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55519539
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541503
N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46541406
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
N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 45353199
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 55456851
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4641995
N-[(2-chlorophenyl)methyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27534704
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55464162
N-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46451164
3-(3-methoxypropyl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520837

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 134012744) is N-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COCCCn1c(=S)[nH]c2cc(C(=O)N(C)Cc3ccccc3Cl)ccc2c1=O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is LZZRSYWQHFBGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-24(13-15-6-3-4-7-17(15)22)19(26)14-8-9-16-18(12-14)23-21(29)25(20(16)27)10-5-11-28-2/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,23,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 431.95 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 134012744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).