N-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide

C19H25N3O5S2 — CID 3909311

IUPACN-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCOCC(C)n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O
InChIInChI=1S/C19H25N3O5S2/c1-13(10-27-3)22-18(24)15-6-4-5-7-16(15)20-19(22)28-11-17(23)21(2)14-8-9-29(25,26)12-14/h4-7,13-14H,8-12H2,1-3H3
InChIKeyOHODDAOJSYKKKF-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.34
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide (PubChem CID 3909311) has the molecular formula C19H25N3O5S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
PubChem CID3909311
Molecular FormulaC19H25N3O5S2
Molecular Weight439.56 g/mol
Exact Mass439.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCOCC(C)n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O
InChIInChI=1S/C19H25N3O5S2/c1-13(10-27-3)22-18(24)15-6-4-5-7-16(15)20-19(22)28-11-17(23)21(2)14-8-9-29(25,26)12-14/h4-7,13-14H,8-12H2,1-3H3
InChIKeyOHODDAOJSYKKKF-UHFFFAOYSA-N
XLogP1.34
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2959700
Ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 791485
Ethyl 2-[3-(2-methylpropyl)-4-oxo-3-hydroquinazolin-2-ylthio]acetate
CID 856662
N-(cyclohexylcarbamoyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2084944
3-Methyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 2635428
3-(2-Methoxy-ethyl)-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-3H-quinazolin-4-one
CID 3149114
3-Butyl-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-3H-quinazolin-4-one
CID 3181413
3-(3-Methoxy-propyl)-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-3H-quinazolin-4-one
CID 3181429
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3923619
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4288097
N-(benzylcarbamoyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4336595
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4379634

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide (CID 3909311) is N-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide is COCC(C)n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccccc2c1=O.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is OHODDAOJSYKKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S2/c1-13(10-27-3)22-18(24)15-6-4-5-7-16(15)20-19(22)28-11-17(23)21(2)14-8-9-29(25,26)12-14/h4-7,13-14H,8-12H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 439.56 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 3909311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).