butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate

C18H17NO3S2 — CID 4175884

IUPACbutyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)c2cccs2)sc2ccccc12
InChIInChI=1S/C18H17NO3S2/c1-2-3-10-22-18(21)15-12-7-4-5-8-13(12)24-17(15)19-16(20)14-9-6-11-23-14/h4-9,11H,2-3,10H2,1H3,(H,19,20)
InChIKeyJMFHBWKZQCWIFQ-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.17
Rot. Bonds6

About butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate

butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate (PubChem CID 4175884) has the molecular formula C18H17NO3S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate
PubChem CID4175884
Molecular FormulaC18H17NO3S2
Molecular Weight359.47 g/mol
Exact Mass359.06
IUPAC Namebutyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)c2cccs2)sc2ccccc12
InChIInChI=1S/C18H17NO3S2/c1-2-3-10-22-18(21)15-12-7-4-5-8-13(12)24-17(15)19-16(20)14-9-6-11-23-14/h4-9,11H,2-3,10H2,1H3,(H,19,20)
InChIKeyJMFHBWKZQCWIFQ-UHFFFAOYSA-N
XLogP5.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3379119
butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
CID 4085031
butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102102
butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 5210854
butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6006047
butyl 2-[(2-fluorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3637005
butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102103
butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 4591939
butyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4657021
butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate
CID 4085440
butyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate
CID 5055359
butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 5083814

Frequently Asked Questions

What is the IUPAC name of butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate?
The IUPAC name of butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate (CID 4175884) is butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate?
The canonical SMILES for butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)c2cccs2)sc2ccccc12.
What is the InChIKey of butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate?
The InChIKey is JMFHBWKZQCWIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S2/c1-2-3-10-22-18(21)15-12-7-4-5-8-13(12)24-17(15)19-16(20)14-9-6-11-23-14/h4-9,11H,2-3,10H2,1H3,(H,19,20).
What are the key properties of butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate?
butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4175884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).