N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C17H19NO3S — CID 110899645

IUPACN-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc3c(s2)CCC3)cc1CO
InChIInChI=1S/C17H19NO3S/c1-2-21-14-7-6-13(8-12(14)10-19)18-17(20)16-9-11-4-3-5-15(11)22-16/h6-9,19H,2-5,10H2,1H3,(H,18,20)
InChIKeyWEIQBHNPUDEMJL-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.38
Rot. Bonds5

About N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 110899645) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID110899645
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC NameN-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc3c(s2)CCC3)cc1CO
InChIInChI=1S/C17H19NO3S/c1-2-21-14-7-6-13(8-12(14)10-19)18-17(20)16-9-11-4-3-5-15(11)22-16/h6-9,19H,2-5,10H2,1H3,(H,18,20)
InChIKeyWEIQBHNPUDEMJL-UHFFFAOYSA-N
XLogP3.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9224061
5-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylthiophene-2-carboxamide
CID 79998079
N-[4-(hydroxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792801
N-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 1245255
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 103868856
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 37438512
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46921237
N-[4-(2-methoxyethoxy)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46433939
N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 61015482
N-[4-(2-methylpropanoylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26286826
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylbenzamide
CID 61013736
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-hydroxybenzamide
CID 61014959

Frequently Asked Questions

What is the IUPAC name of N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 110899645) is N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is CCOc1ccc(NC(=O)c2cc3c(s2)CCC3)cc1CO.
What is the InChIKey of N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is WEIQBHNPUDEMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-2-21-14-7-6-13(8-12(14)10-19)18-17(20)16-9-11-4-3-5-15(11)22-16/h6-9,19H,2-5,10H2,1H3,(H,18,20).
What are the key properties of N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 110899645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).