methyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C14H19NO5S2 — CID 7222796

IUPACmethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C[C@H]2CCS(=O)(=O)C2)sc(C)c1C
InChIInChI=1S/C14H19NO5S2/c1-8-9(2)21-13(12(8)14(17)20-3)15-11(16)6-10-4-5-22(18,19)7-10/h10H,4-7H2,1-3H3,(H,15,16)/t10-/m1/s1
InChIKeyBUOYCGLPFVNNKY-SNVBAGLBSA-N
MW345.44 g/mol
LogP1.91
Rot. Bonds4

About methyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7222796) has the molecular formula C14H19NO5S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID7222796
Molecular FormulaC14H19NO5S2
Molecular Weight345.44 g/mol
Exact Mass345.07
IUPAC Namemethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C[C@H]2CCS(=O)(=O)C2)sc(C)c1C
InChIInChI=1S/C14H19NO5S2/c1-8-9(2)21-13(12(8)14(17)20-3)15-11(16)6-10-4-5-22(18,19)7-10/h10H,4-7H2,1-3H3,(H,15,16)/t10-/m1/s1
InChIKeyBUOYCGLPFVNNKY-SNVBAGLBSA-N
XLogP1.91
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7222727
ethyl 2-[(2-cyclobutylacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 103714168
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7222640
2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7222808
(6S)-2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7222773
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2655336
ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 34052791
methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate
CID 31965251
methyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8018665
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3572303
methyl 2-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2918604

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 7222796) is methyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)C[C@H]2CCS(=O)(=O)C2)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is BUOYCGLPFVNNKY-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19NO5S2/c1-8-9(2)21-13(12(8)14(17)20-3)15-11(16)6-10-4-5-22(18,19)7-10/h10H,4-7H2,1-3H3,(H,15,16)/t10-/m1/s1.
What are the key properties of methyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7222796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).