N-cyclohexyl-N-methanimidoyl-4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carboxamide

C18H20N4OS — CID 143160596

IUPACN-cyclohexyl-N-methanimidoyl-4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILES[H]/N=C/N(C(=O)c1cc2c(NCC#C)ccnc2s1)C1CCCCC1
InChIInChI=1S/C18H20N4OS/c1-2-9-20-15-8-10-21-17-14(15)11-16(24-17)18(23)22(12-19)13-6-4-3-5-7-13/h1,8,10-13,19H,3-7,9H2,(H,20,21)/b19-12+
InChIKeyYPYFOHLRJPERNQ-XDHOZWIPSA-N
MW340.45 g/mol
LogP3.72
Rot. Bonds5

About N-cyclohexyl-N-methanimidoyl-4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carboxamide

N-cyclohexyl-N-methanimidoyl-4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 143160596) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is N-cyclohexyl-N-methanimidoyl-4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methanimidoyl-4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID143160596
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC NameN-cyclohexyl-N-methanimidoyl-4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILES[H]/N=C/N(C(=O)c1cc2c(NCC#C)ccnc2s1)C1CCCCC1
InChIInChI=1S/C18H20N4OS/c1-2-9-20-15-8-10-21-17-14(15)11-16(24-17)18(23)22(12-19)13-6-4-3-5-7-13/h1,8,10-13,19H,3-7,9H2,(H,20,21)/b19-12+
InChIKeyYPYFOHLRJPERNQ-XDHOZWIPSA-N
XLogP3.72
TPSA69.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methanimidoyl-4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-cyclohexyl-N-methanimidoyl-4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carboxamide (CID 143160596) is N-cyclohexyl-N-methanimidoyl-4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-cyclohexyl-N-methanimidoyl-4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-cyclohexyl-N-methanimidoyl-4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carboxamide is [H]/N=C/N(C(=O)c1cc2c(NCC#C)ccnc2s1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-methanimidoyl-4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is YPYFOHLRJPERNQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-2-9-20-15-8-10-21-17-14(15)11-16(24-17)18(23)22(12-19)13-6-4-3-5-7-13/h1,8,10-13,19H,3-7,9H2,(H,20,21)/b19-12+.
What are the key properties of N-cyclohexyl-N-methanimidoyl-4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carboxamide?
N-cyclohexyl-N-methanimidoyl-4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methanimidoyl-4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 143160596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).