ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate

C16H13NO3S2 — CID 46404316

IUPACethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)c3cccs3)ccc2s1
InChIInChI=1S/C16H13NO3S2/c1-2-20-16(19)14-9-10-8-11(5-6-12(10)22-14)17-15(18)13-4-3-7-21-13/h3-9H,2H2,1H3,(H,17,18)
InChIKeyDCXCPZRYDBQBCD-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.39
Rot. Bonds4

About ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate

ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate (PubChem CID 46404316) has the molecular formula C16H13NO3S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
PubChem CID46404316
Molecular FormulaC16H13NO3S2
Molecular Weight331.42 g/mol
Exact Mass331.03
IUPAC Nameethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)c3cccs3)ccc2s1
InChIInChI=1S/C16H13NO3S2/c1-2-20-16(19)14-9-10-8-11(5-6-12(10)22-14)17-15(18)13-4-3-7-21-13/h3-9H,2H2,1H3,(H,17,18)
InChIKeyDCXCPZRYDBQBCD-UHFFFAOYSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
ethyl 5-[[(1R)-3-hydroxy-1-thiophen-2-ylpropyl]carbamoylamino]-1-benzothiophene-2-carboxylate
CID 97100281
ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate
CID 55632477
ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 46404715
ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55626870
ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55627108
ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 51082080
methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 155017798
N-(2-methyl-1,3-benzothiazol-5-yl)thiophene-2-carboxamide
CID 110442376
ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 120786114
ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate;hydrochloride
CID 120786113
ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55627058

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate (CID 46404316) is ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)c3cccs3)ccc2s1.
What is the InChIKey of ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is DCXCPZRYDBQBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S2/c1-2-20-16(19)14-9-10-8-11(5-6-12(10)22-14)17-15(18)13-4-3-7-21-13/h3-9H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate?
ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46404316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).