N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide

C15H21NO5S2 — CID 9269143

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
SMILESCOc1ccc(CNC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C15H21NO5S2/c1-20-13-4-3-11(7-14(13)21-2)8-16-15(17)9-22-12-5-6-23(18,19)10-12/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyDYTCRSYDGUZXOY-LBPRGKRZSA-N
MW359.47 g/mol
LogP1.24
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide (PubChem CID 9269143) has the molecular formula C15H21NO5S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
PubChem CID9269143
Molecular FormulaC15H21NO5S2
Molecular Weight359.47 g/mol
Exact Mass359.09
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
SMILESCOc1ccc(CNC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C15H21NO5S2/c1-20-13-4-3-11(7-14(13)21-2)8-16-15(17)9-22-12-5-6-23(18,19)10-12/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyDYTCRSYDGUZXOY-LBPRGKRZSA-N
XLogP1.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9262089
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9046130
N-(5-chloro-2-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9043887
N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949884
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 8589661
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9042272
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026297
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 90616129
1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]methanamine
CID 60733291
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27097814
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide (CID 9269143) is N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide is COc1ccc(CNC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
The InChIKey is DYTCRSYDGUZXOY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO5S2/c1-20-13-4-3-11(7-14(13)21-2)8-16-15(17)9-22-12-5-6-23(18,19)10-12/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide has a molecular weight of 359.47 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide is sourced from PubChem (CID 9269143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).