methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate

C16H17NO3S2 — CID 19615826

IUPACmethyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H17NO3S2/c1-9-7-11(16(19)20-2)15(21-9)17-14(18)13-8-10-5-3-4-6-12(10)22-13/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeySTDCFFKIBJDIPP-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.04
Rot. Bonds3

About methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate

methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 19615826) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate
PubChem CID19615826
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Namemethyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H17NO3S2/c1-9-7-11(16(19)20-2)15(21-9)17-14(18)13-8-10-5-3-4-6-12(10)22-13/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeySTDCFFKIBJDIPP-UHFFFAOYSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-ethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate
CID 19615726
methyl 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 17024350
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate
CID 51125904
methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 19486477
N-(4-bromo-2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60794958
N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7913721
N'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845773
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-[4-(2-methylpropanoylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26286826
N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 78800338
N-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 1245255

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate (CID 19615826) is methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is STDCFFKIBJDIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S2/c1-9-7-11(16(19)20-2)15(21-9)17-14(18)13-8-10-5-3-4-6-12(10)22-13/h7-8H,3-6H2,1-2H3,(H,17,18).
What are the key properties of methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate?
methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19615826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).