methyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate

C12H12N2O3S — CID 114915703

IUPACmethyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C1(C#N)CC1
InChIInChI=1S/C12H12N2O3S/c1-7-5-18-9(10(15)17-2)8(7)14-11(16)12(6-13)3-4-12/h5H,3-4H2,1-2H3,(H,14,16)
InChIKeySXZNMXFCBCAITF-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.09
Rot. Bonds3

About methyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate

methyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate (PubChem CID 114915703) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate
PubChem CID114915703
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Namemethyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C1(C#N)CC1
InChIInChI=1S/C12H12N2O3S/c1-7-5-18-9(10(15)17-2)8(7)14-11(16)12(6-13)3-4-12/h5H,3-4H2,1-2H3,(H,14,16)
InChIKeySXZNMXFCBCAITF-UHFFFAOYSA-N
XLogP2.09
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(1-carbamothioylcyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate
CID 114915721
methyl 4-methyl-3-[(2-methylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate
CID 114915561
1-cyano-N-(2,3,5,6-tetramethylphenyl)cyclopropane-1-carboxamide
CID 115181388
methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
CID 2807911
methyl 3-(cyclohexanecarbonylamino)-4-methylthiophene-2-carboxylate
CID 3811641
methyl 3-[[2-(4-aminophenyl)acetyl]amino]-4-methylthiophene-2-carboxylate
CID 114914504
methyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate
CID 2807932
methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915742
5-[(2-methoxycarbonyl-4-methylthiophen-3-yl)amino]-5-oxopentanoic acid
CID 114915310
methyl 4-methyl-3-(oxolane-2-carbonylamino)thiophene-2-carboxylate
CID 114916149
1-cyano-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 103586091
N-(4-bromo-2,6-dimethylphenyl)-1-cyanocyclobutane-1-carboxamide
CID 80599432

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate (CID 114915703) is methyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)C1(C#N)CC1.
What is the InChIKey of methyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate?
The InChIKey is SXZNMXFCBCAITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7-5-18-9(10(15)17-2)8(7)14-11(16)12(6-13)3-4-12/h5H,3-4H2,1-2H3,(H,14,16).
What are the key properties of methyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate?
methyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate has a molecular weight of 264.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-cyanocyclopropanecarbonyl)amino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 114915703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).