N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C16H17NOS3 — CID 18139065

IUPACN-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCSCc1ccsc1)C1Cc2ccccc2S1
InChIInChI=1S/C16H17NOS3/c18-16(15-9-13-3-1-2-4-14(13)21-15)17-6-8-20-11-12-5-7-19-10-12/h1-5,7,10,15H,6,8-9,11H2,(H,17,18)
InChIKeyDUPRYCPZPJFDEG-UHFFFAOYSA-N
MW335.52 g/mol
LogP3.81
Rot. Bonds6

About N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 18139065) has the molecular formula C16H17NOS3 and a molecular weight of 335.52 g/mol. Its IUPAC name is N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID18139065
Molecular FormulaC16H17NOS3
Molecular Weight335.52 g/mol
Exact Mass335.05
IUPAC NameN-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCCSCc1ccsc1)C1Cc2ccccc2S1
InChIInChI=1S/C16H17NOS3/c18-16(15-9-13-3-1-2-4-14(13)21-15)17-6-8-20-11-12-5-7-19-10-12/h1-5,7,10,15H,6,8-9,11H2,(H,17,18)
InChIKeyDUPRYCPZPJFDEG-UHFFFAOYSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217188
N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214512
N-(3-methoxypropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309548
N-[2-(3-chlorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18136802
(2R)-N-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40804538
2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide
CID 39044507
N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 55801902
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114313238
N-(2-piperazin-1-ylethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217959

Frequently Asked Questions

What is the IUPAC name of N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 18139065) is N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(NCCSCc1ccsc1)C1Cc2ccccc2S1.
What is the InChIKey of N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is DUPRYCPZPJFDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS3/c18-16(15-9-13-3-1-2-4-14(13)21-15)17-6-8-20-11-12-5-7-19-10-12/h1-5,7,10,15H,6,8-9,11H2,(H,17,18).
What are the key properties of N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 335.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18139065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).