N-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide

C20H16ClN3O3S — CID 24579416

IUPACN-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide
SMILESO=C(CSc1nc(C2CC2)nc2ccccc12)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C20H16ClN3O3S/c21-13-7-16-17(27-10-26-16)8-15(13)22-18(25)9-28-20-12-3-1-2-4-14(12)23-19(24-20)11-5-6-11/h1-4,7-8,11H,5-6,9-10H2,(H,22,25)
InChIKeyJDTNWOHZBKPZJH-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.62
Rot. Bonds5

About N-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide

N-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide (PubChem CID 24579416) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide
PubChem CID24579416
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC NameN-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide
SMILESO=C(CSc1nc(C2CC2)nc2ccccc12)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C20H16ClN3O3S/c21-13-7-16-17(27-10-26-16)8-15(13)22-18(25)9-28-20-12-3-1-2-4-14(12)23-19(24-20)11-5-6-11/h1-4,7-8,11H,5-6,9-10H2,(H,22,25)
InChIKeyJDTNWOHZBKPZJH-UHFFFAOYSA-N
XLogP4.62
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 24567626
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 24579327
N-tert-butyl-2-(2-cyclohexylquinazolin-4-yl)sulfanylacetamide
CID 1465918
2-(2-cyclohexylquinazolin-4-yl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1465916
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(6-chloro-1,3-benzodioxol-5-yl)acetamide
CID 24567653
N-(2-chlorophenyl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7145483
N-(2-chloro-4-fluorophenyl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7145542
4-[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]-N-phenylpiperazine-1-carboxamide
CID 24579377
2-(2-cyclohexylquinazolin-4-yl)sulfanylacetamide
CID 43814889
ethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate
CID 24579313
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 62231463
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 31187238

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide?
The IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide (CID 24579416) is N-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide is O=C(CSc1nc(C2CC2)nc2ccccc12)Nc1cc2c(cc1Cl)OCO2.
What is the InChIKey of N-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide?
The InChIKey is JDTNWOHZBKPZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c21-13-7-16-17(27-10-26-16)8-15(13)22-18(25)9-28-20-12-3-1-2-4-14(12)23-19(24-20)11-5-6-11/h1-4,7-8,11H,5-6,9-10H2,(H,22,25).
What are the key properties of N-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide?
N-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide has a molecular weight of 413.89 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzodioxol-5-yl)-2-(2-cyclopropylquinazolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 24579416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).