1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydrothiophen-3-amine

C14H19NO5S — CID 60694676

IUPAC1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydrothiophen-3-amine
SMILESCOc1cc(OC)c(OC)cc1CNC1C=CS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-18-12-7-14(20-3)13(19-2)6-10(12)8-15-11-4-5-21(16,17)9-11/h4-7,11,15H,8-9H2,1-3H3
InChIKeyZBWDTPGPCCYDDM-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.11
Rot. Bonds6

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

1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydrothiophen-3-amine (PubChem CID 60694676) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydrothiophen-3-amine
PubChem CID60694676
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydrothiophen-3-amine
SMILESCOc1cc(OC)c(OC)cc1CNC1C=CS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-18-12-7-14(20-3)13(19-2)6-10(12)8-15-11-4-5-21(16,17)9-11/h4-7,11,15H,8-9H2,1-3H3
InChIKeyZBWDTPGPCCYDDM-UHFFFAOYSA-N
XLogP1.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydrothiophen-3-amine?
The IUPAC name of 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydrothiophen-3-amine (CID 60694676) is 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydrothiophen-3-amine?
The canonical SMILES for 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydrothiophen-3-amine is COc1cc(OC)c(OC)cc1CNC1C=CS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydrothiophen-3-amine?
The InChIKey is ZBWDTPGPCCYDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-18-12-7-14(20-3)13(19-2)6-10(12)8-15-11-4-5-21(16,17)9-11/h4-7,11,15H,8-9H2,1-3H3.
What are the key properties of 1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydrothiophen-3-amine?
1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]-2,3-dihydrothiophen-3-amine has a molecular weight of 313.38 g/mol, XLogP of 1.11, 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]-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 60694676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).