1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide

C15H21NO6S — CID 18090481

IUPAC1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO6S/c1-20-12-7-14(22-3)13(21-2)6-11(12)8-16-15(17)10-4-5-23(18,19)9-10/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKeyYNDVJPZVIIJMFU-UHFFFAOYSA-N
MW343.40 g/mol
LogP0.76
Rot. Bonds6

About 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide

1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide (PubChem CID 18090481) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide
PubChem CID18090481
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO6S/c1-20-12-7-14(22-3)13(21-2)6-11(12)8-16-15(17)10-4-5-23(18,19)9-10/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKeyYNDVJPZVIIJMFU-UHFFFAOYSA-N
XLogP0.76
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 47160065
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742
methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate
CID 16566473
N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 107231377
(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide
CID 95254525
2-(4,5-dimethoxy-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110770066
N-[(4,5-dichloro-2-methoxyphenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 139439837
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 55714786
N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 118782033
(3R)-1-N-phenyl-3-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1,3-dicarboxamide
CID 8532806
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
N-[2-(2-methoxyethylamino)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 82994785

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide (CID 18090481) is 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide is COc1cc(OC)c(OC)cc1CNC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide?
The InChIKey is YNDVJPZVIIJMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-20-12-7-14(22-3)13(21-2)6-11(12)8-16-15(17)10-4-5-23(18,19)9-10/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17).
What are the key properties of 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide?
1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide has a molecular weight of 343.40 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide is sourced from PubChem (CID 18090481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).