N-(3-cyanothiophen-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C12H11N5OS3 — CID 7797441

IUPACN-(3-cyanothiophen-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)Nc2sccc2C#N)s1
InChIInChI=1S/C12H11N5OS3/c1-2-4-14-11-16-17-12(21-11)20-7-9(18)15-10-8(6-13)3-5-19-10/h2-3,5H,1,4,7H2,(H,14,16)(H,15,18)
InChIKeyMWQOQYLBVSMEIU-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.80
Rot. Bonds7

About N-(3-cyanothiophen-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(3-cyanothiophen-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7797441) has the molecular formula C12H11N5OS3 and a molecular weight of 337.46 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID7797441
Molecular FormulaC12H11N5OS3
Molecular Weight337.46 g/mol
Exact Mass337.01
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)Nc2sccc2C#N)s1
InChIInChI=1S/C12H11N5OS3/c1-2-4-14-11-16-17-12(21-11)20-7-9(18)15-10-8(6-13)3-5-19-10/h2-3,5H,1,4,7H2,(H,14,16)(H,15,18)
InChIKeyMWQOQYLBVSMEIU-UHFFFAOYSA-N
XLogP2.80
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7797441) is N-(3-cyanothiophen-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C=CCNc1nnc(SCC(=O)Nc2sccc2C#N)s1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is MWQOQYLBVSMEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS3/c1-2-4-14-11-16-17-12(21-11)20-7-9(18)15-10-8(6-13)3-5-19-10/h2-3,5H,1,4,7H2,(H,14,16)(H,15,18).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(3-cyanothiophen-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 337.46 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7797441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).