4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile

C16H13N5S — CID 166658253

IUPAC4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile
SMILESN#C/C=C1/CCCCc2nc(Nc3csc(C#N)c3)ncc21
InChIInChI=1S/C16H13N5S/c17-6-5-11-3-1-2-4-15-14(11)9-19-16(21-15)20-12-7-13(8-18)22-10-12/h5,7,9-10H,1-4H2,(H,19,20,21)/b11-5-
InChIKeyFVCXBFJQFIGYLT-WZUFQYTHSA-N
MW307.38 g/mol
LogP3.79
Rot. Bonds2

About 4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile

4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile (PubChem CID 166658253) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile
PubChem CID166658253
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile
SMILESN#C/C=C1/CCCCc2nc(Nc3csc(C#N)c3)ncc21
InChIInChI=1S/C16H13N5S/c17-6-5-11-3-1-2-4-15-14(11)9-19-16(21-15)20-12-7-13(8-18)22-10-12/h5,7,9-10H,1-4H2,(H,19,20,21)/b11-5-
InChIKeyFVCXBFJQFIGYLT-WZUFQYTHSA-N
XLogP3.79
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile?
The IUPAC name of 4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile (CID 166658253) is 4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile.
What is the SMILES notation for 4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile?
The canonical SMILES for 4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile is N#C/C=C1/CCCCc2nc(Nc3csc(C#N)c3)ncc21.
What is the InChIKey of 4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile?
The InChIKey is FVCXBFJQFIGYLT-WZUFQYTHSA-N. The full InChI is InChI=1S/C16H13N5S/c17-6-5-11-3-1-2-4-15-14(11)9-19-16(21-15)20-12-7-13(8-18)22-10-12/h5,7,9-10H,1-4H2,(H,19,20,21)/b11-5-.
What are the key properties of 4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile?
4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile has a molecular weight of 307.38 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile is sourced from PubChem (CID 166658253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).