methyl 2-acetamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C13H17NO3S — CID 2932594

IUPACmethyl 2-acetamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)sc2c1CCCCC2
InChIInChI=1S/C13H17NO3S/c1-8(15)14-12-11(13(16)17-2)9-6-4-3-5-7-10(9)18-12/h3-7H2,1-2H3,(H,14,15)
InChIKeyKQMLFZCLJHMPLU-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.76
Rot. Bonds2

About methyl 2-acetamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-acetamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 2932594) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 2-acetamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID2932594
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl 2-acetamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)sc2c1CCCCC2
InChIInChI=1S/C13H17NO3S/c1-8(15)14-12-11(13(16)17-2)9-6-4-3-5-7-10(9)18-12/h3-7H2,1-2H3,(H,14,15)
InChIKeyKQMLFZCLJHMPLU-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Thiophene-2
CID 1740847
Ethyl 2-((2-chloroacetyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylate
CID 689542
2-Acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 540569
5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 2930974
Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
2-Acetylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
CID 98682
Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 292644
ethyl 2-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
CID 2139614
Dimethyl 5-isobutyramido-3-methylthiophene-2,4-dicarboxylate
CID 662211
4-{[4-(4-Isopropylphenyl)-3-(methoxycarbonyl)-5-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid
CID 1002798

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-acetamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 2932594) is methyl 2-acetamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-acetamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-acetamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(C)=O)sc2c1CCCCC2.
What is the InChIKey of methyl 2-acetamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is KQMLFZCLJHMPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-8(15)14-12-11(13(16)17-2)9-6-4-3-5-7-10(9)18-12/h3-7H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-acetamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-acetamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2932594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).