N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

C22H25N3OS — CID 22512670

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(-n3cccc3)c(C(=O)NCCC3=CCCCC3)sc2n1
InChIInChI=1S/C22H25N3OS/c1-15-14-16(2)24-22-18(15)19(25-12-6-7-13-25)20(27-22)21(26)23-11-10-17-8-4-3-5-9-17/h6-8,12-14H,3-5,9-11H2,1-2H3,(H,23,26)
InChIKeySCRXZAOFBAYUOV-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.32
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 22512670) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID22512670
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(-n3cccc3)c(C(=O)NCCC3=CCCCC3)sc2n1
InChIInChI=1S/C22H25N3OS/c1-15-14-16(2)24-22-18(15)19(25-12-6-7-13-25)20(27-22)21(26)23-11-10-17-8-4-3-5-9-17/h6-8,12-14H,3-5,9-11H2,1-2H3,(H,23,26)
InChIKeySCRXZAOFBAYUOV-UHFFFAOYSA-N
XLogP5.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 22512653
3-amino-N-[2-(cyclohexen-1-yl)ethyl]-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide
CID 23772096
N-[2-(cyclohexen-1-yl)ethyl]-3-methylimidazo[1,5-a]pyridine-1-carboxamide
CID 110647531
N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520555
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 9360199
N-[2-(cyclohexen-1-yl)ethyl]-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158449
N-[2-(cyclohexen-1-yl)ethyl]-2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 110374794
2-amino-N-[2-(cyclopenten-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 106175161
N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-6-(trifluoromethyl)pyrimidine-4-carboxamide
CID 146078119
3-amino-4,6-dimethyl-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 707443
N-[2-(cyclohexen-1-yl)ethyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 33229214
N-[2-(cyclohexen-1-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 87051260

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (CID 22512670) is N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C)c2c(-n3cccc3)c(C(=O)NCCC3=CCCCC3)sc2n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is SCRXZAOFBAYUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-15-14-16(2)24-22-18(15)19(25-12-6-7-13-25)20(27-22)21(26)23-11-10-17-8-4-3-5-9-17/h6-8,12-14H,3-5,9-11H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 22512670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).