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

C15H15NO3S2 — CID 1246875

IUPACmethyl 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H15NO3S2/c1-19-15(18)13-10(6-7-20-13)16-14(17)12-8-9-4-2-3-5-11(9)21-12/h6-8H,2-5H2,1H3,(H,16,17)
InChIKeyUTVAUYFTMRULHJ-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.73
Rot. Bonds3

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

methyl 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-2-carboxylate (PubChem CID 1246875) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-2-carboxylate
PubChem CID1246875
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Namemethyl 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H15NO3S2/c1-19-15(18)13-10(6-7-20-13)16-14(17)12-8-9-4-2-3-5-11(9)21-12/h6-8H,2-5H2,1H3,(H,16,17)
InChIKeyUTVAUYFTMRULHJ-UHFFFAOYSA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-2-carboxylate (CID 1246875) is methyl 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of methyl 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-2-carboxylate?
The InChIKey is UTVAUYFTMRULHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-19-15(18)13-10(6-7-20-13)16-14(17)12-8-9-4-2-3-5-11(9)21-12/h6-8H,2-5H2,1H3,(H,16,17).
What are the key properties of methyl 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-2-carboxylate?
methyl 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 1246875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).