N-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H13N5O2S2 — CID 19724319

IUPACN-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccco1
InChIInChI=1S/C16H13N5O2S2/c1-2-6-21-14(12-4-3-7-23-12)19-20-16(21)25-10-13(22)18-15-11(9-17)5-8-24-15/h2-5,7-8H,1,6,10H2,(H,18,22)
InChIKeyFCMDTQHFWOQRPT-UHFFFAOYSA-N
MW371.45 g/mol
LogP3.39
Rot. Bonds7

About N-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19724319) has the molecular formula C16H13N5O2S2 and a molecular weight of 371.45 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19724319
Molecular FormulaC16H13N5O2S2
Molecular Weight371.45 g/mol
Exact Mass371.05
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccco1
InChIInChI=1S/C16H13N5O2S2/c1-2-6-21-14(12-4-3-7-23-12)19-20-16(21)25-10-13(22)18-15-11(9-17)5-8-24-15/h2-5,7-8H,1,6,10H2,(H,18,22)
InChIKeyFCMDTQHFWOQRPT-UHFFFAOYSA-N
XLogP3.39
TPSA96.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729944
N-(3-cyanothiophen-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718833
N-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716660
N-(3-cyanothiophen-2-yl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642732
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide
CID 36749077
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 2993367
methyl 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19724314
3-[[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 7333794
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3361677
N-(1,3-benzothiazol-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3157675
N-(3-cyanothiophen-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165516
N-(2,4-dichlorophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724292

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19724319) is N-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccco1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FCMDTQHFWOQRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S2/c1-2-6-21-14(12-4-3-7-23-12)19-20-16(21)25-10-13(22)18-15-11(9-17)5-8-24-15/h2-5,7-8H,1,6,10H2,(H,18,22).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 371.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19724319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).