N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide

C14H14ClNOS2 — CID 2742021

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCSCc1ccccc1Cl)c1cccs1
InChIInChI=1S/C14H14ClNOS2/c15-12-5-2-1-4-11(12)10-18-9-7-16-14(17)13-6-3-8-19-13/h1-6,8H,7,9-10H2,(H,16,17)
InChIKeyJUQZCQAVQYFGQH-UHFFFAOYSA-N
MW311.86 g/mol
LogP4.06
Rot. Bonds6

About N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide (PubChem CID 2742021) has the molecular formula C14H14ClNOS2 and a molecular weight of 311.86 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide
PubChem CID2742021
Molecular FormulaC14H14ClNOS2
Molecular Weight311.86 g/mol
Exact Mass311.02
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCSCc1ccccc1Cl)c1cccs1
InChIInChI=1S/C14H14ClNOS2/c15-12-5-2-1-4-11(12)10-18-9-7-16-14(17)13-6-3-8-19-13/h1-6,8H,7,9-10H2,(H,16,17)
InChIKeyJUQZCQAVQYFGQH-UHFFFAOYSA-N
XLogP4.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide (CID 2742021) is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide is O=C(NCCSCc1ccccc1Cl)c1cccs1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide?
The InChIKey is JUQZCQAVQYFGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS2/c15-12-5-2-1-4-11(12)10-18-9-7-16-14(17)13-6-3-8-19-13/h1-6,8H,7,9-10H2,(H,16,17).
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide?
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide has a molecular weight of 311.86 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2742021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).