N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide

C14H14N4OS2 — CID 17408604

IUPACN-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCSCc1cccs1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C14H14N4OS2/c19-14(10-3-4-12-13(8-10)17-18-16-12)15-5-7-20-9-11-2-1-6-21-11/h1-4,6,8H,5,7,9H2,(H,15,19)(H,16,17,18)
InChIKeyDHJSTVYTMJWTLS-UHFFFAOYSA-N
MW318.43 g/mol
LogP2.68
Rot. Bonds6

About N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide

N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide (PubChem CID 17408604) has the molecular formula C14H14N4OS2 and a molecular weight of 318.43 g/mol. Its IUPAC name is N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide
PubChem CID17408604
Molecular FormulaC14H14N4OS2
Molecular Weight318.43 g/mol
Exact Mass318.06
IUPAC NameN-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCSCc1cccs1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C14H14N4OS2/c19-14(10-3-4-12-13(8-10)17-18-16-12)15-5-7-20-9-11-2-1-6-21-11/h1-4,6,8H,5,7,9H2,(H,15,19)(H,16,17,18)
InChIKeyDHJSTVYTMJWTLS-UHFFFAOYSA-N
XLogP2.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46684444
1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide
CID 18086697
4-(methylsulfamoyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 17443070
3-piperidin-1-ylsulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46819848
2,5-dichloro-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46819854
4-(4-oxoquinazolin-3-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 24515822
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-fluorobenzoate
CID 8861273
4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 9472075
5-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 46516732
N-[2-(furan-2-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 18126076
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate
CID 8866315
5-methyl-3-phenyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-1,2-oxazole-4-carboxamide
CID 9472032

Frequently Asked Questions

What is the IUPAC name of N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide (CID 17408604) is N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide is O=C(NCCSCc1cccs1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is DHJSTVYTMJWTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS2/c19-14(10-3-4-12-13(8-10)17-18-16-12)15-5-7-20-9-11-2-1-6-21-11/h1-4,6,8H,5,7,9H2,(H,15,19)(H,16,17,18).
What are the key properties of N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide?
N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 318.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 17408604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).