N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide

C14H13N3O2S — CID 79981908

IUPACN,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(CC#N)CC#N)sc1C#CCCO
InChIInChI=1S/C14H13N3O2S/c1-11-10-13(20-12(11)4-2-3-9-18)14(19)17(7-5-15)8-6-16/h10,18H,3,7-9H2,1H3
InChIKeyFGJWIDUEPLCRDQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.28
Rot. Bonds4

About N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide

N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide (PubChem CID 79981908) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
PubChem CID79981908
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC NameN,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(CC#N)CC#N)sc1C#CCCO
InChIInChI=1S/C14H13N3O2S/c1-11-10-13(20-12(11)4-2-3-9-18)14(19)17(7-5-15)8-6-16/h10,18H,3,7-9H2,1H3
InChIKeyFGJWIDUEPLCRDQ-UHFFFAOYSA-N
XLogP1.28
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 103103815
N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 79977762
5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-propylthiophene-2-carboxamide
CID 79981780
N-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 79976918
5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide
CID 79981401
N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981893
N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981931
N-butyl-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981172
5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylthiophene-2-carboxamide
CID 79978410
N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 114230671
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylpentan-3-yl)thiophene-2-carboxamide
CID 106331042
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(3-methylsulfanylpropyl)thiophene-2-carboxamide
CID 79989765

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide (CID 79981908) is N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)N(CC#N)CC#N)sc1C#CCCO.
What is the InChIKey of N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide?
The InChIKey is FGJWIDUEPLCRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-11-10-13(20-12(11)4-2-3-9-18)14(19)17(7-5-15)8-6-16/h10,18H,3,7-9H2,1H3.
What are the key properties of N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide?
N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide has a molecular weight of 287.34 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79981908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).