(3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide

C18H16N2O3S — CID 92604213

IUPAC(3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
SMILESC[C@]12C(=O)c3ccccc3NC(=O)[C@H]1[C@H]2C(=O)NCc1cccs1
InChIInChI=1S/C18H16N2O3S/c1-18-13(16(22)19-9-10-5-4-8-24-10)14(18)17(23)20-12-7-3-2-6-11(12)15(18)21/h2-8,13-14H,9H2,1H3,(H,19,22)(H,20,23)/t13-,14+,18+/m0/s1
InChIKeyGZKTYINZUADBEI-PMUMKWKESA-N
MW340.40 g/mol
LogP2.45
Rot. Bonds3

About (3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide

(3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide (PubChem CID 92604213) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is (3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
PubChem CID92604213
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name(3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
SMILESC[C@]12C(=O)c3ccccc3NC(=O)[C@H]1[C@H]2C(=O)NCc1cccs1
InChIInChI=1S/C18H16N2O3S/c1-18-13(16(22)19-9-10-5-4-8-24-10)14(18)17(23)20-12-7-3-2-6-11(12)15(18)21/h2-8,13-14H,9H2,1H3,(H,19,22)(H,20,23)/t13-,14+,18+/m0/s1
InChIKeyGZKTYINZUADBEI-PMUMKWKESA-N
XLogP2.45
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide with MolForge

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Related Compounds

(3R,4R,5R)-3-methyl-2,6-dioxo-N-prop-2-enyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 98078659
(3R,4R,5S)-3-methyl-2,6-dioxo-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 92581169
(3R,4R,5S)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 92604207
(3S,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxylic acid
CID 73440626
(3R,4R,5S)-3-methyl-2,6-dioxo-N-(2-pyrrolidin-1-ylethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 92604187
(3R,4R)-3-methyl-N-(2-morpholin-4-ylethyl)-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide
CID 110224229
(3S,4R,5R)-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-3-methyl-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-2,6-dione
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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The IUPAC name of (3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide (CID 92604213) is (3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide.
What is the SMILES notation for (3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The canonical SMILES for (3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide is C[C@]12C(=O)c3ccccc3NC(=O)[C@H]1[C@H]2C(=O)NCc1cccs1.
What is the InChIKey of (3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
The InChIKey is GZKTYINZUADBEI-PMUMKWKESA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-18-13(16(22)19-9-10-5-4-8-24-10)14(18)17(23)20-12-7-3-2-6-11(12)15(18)21/h2-8,13-14H,9H2,1H3,(H,19,22)(H,20,23)/t13-,14+,18+/m0/s1.
What are the key properties of (3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide?
(3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-methyl-2,6-dioxo-N-(thiophen-2-ylmethyl)-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carboxamide is sourced from PubChem (CID 92604213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).