methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate

C17H15NO3S2 — CID 87020534

IUPACmethyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCCc2csc3ccccc23)s1
InChIInChI=1S/C17H15NO3S2/c1-21-17(20)15-7-6-14(23-15)16(19)18-9-8-11-10-22-13-5-3-2-4-12(11)13/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyUYZDNYOHGYIVCM-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.72
Rot. Bonds5

About methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate

methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate (PubChem CID 87020534) has the molecular formula C17H15NO3S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate
PubChem CID87020534
Molecular FormulaC17H15NO3S2
Molecular Weight345.45 g/mol
Exact Mass345.05
IUPAC Namemethyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCCc2csc3ccccc23)s1
InChIInChI=1S/C17H15NO3S2/c1-21-17(20)15-7-6-14(23-15)16(19)18-9-8-11-10-22-13-5-3-2-4-12(11)13/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyUYZDNYOHGYIVCM-UHFFFAOYSA-N
XLogP3.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate
CID 87005569
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CID 115142581
N-[2-(1-benzothiophen-3-yl)ethyl]-2-hydroxy-3-methoxybenzamide
CID 87005563
N-[2-(1-benzothiophen-3-yl)ethyl]-2-hydroxybenzamide;methane
CID 161370454
N-[2-(1-benzothiophen-3-yl)ethyl]-4-fluorobenzamide
CID 87005596
N-[2-(1-benzothiophen-3-yl)ethyl]-2,3,4,5-tetrafluorobenzamide
CID 112837021
N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyanoformamide
CID 115172576
N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367
N-[2-(1-benzothiophen-3-yl)ethyl]-4-(difluoromethoxy)benzamide
CID 112837108
N-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-2-phenylpropanamide
CID 112836983
5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one
CID 115236729
methyl 5-[2-(4-thiophen-2-ylphenyl)ethylcarbamoyl]thiophene-2-carboxylate
CID 69490597

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate (CID 87020534) is methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)NCCc2csc3ccccc23)s1.
What is the InChIKey of methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate?
The InChIKey is UYZDNYOHGYIVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S2/c1-21-17(20)15-7-6-14(23-15)16(19)18-9-8-11-10-22-13-5-3-2-4-12(11)13/h2-7,10H,8-9H2,1H3,(H,18,19).
What are the key properties of methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate?
methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate has a molecular weight of 345.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 87020534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).