N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C16H16N2O2S — CID 43185522

IUPACN-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESC/C(=N\O)c1ccccc1NC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C16H16N2O2S/c1-10(18-20)12-6-2-3-7-13(12)17-16(19)15-9-11-5-4-8-14(11)21-15/h2-3,6-7,9,20H,4-5,8H2,1H3,(H,17,19)/b18-10+
InChIKeyBZFYKQYDFDMNGJ-VCHYOVAHSA-N
MW300.38 g/mol
LogP3.69
Rot. Bonds3

About N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 43185522) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID43185522
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESC/C(=N\O)c1ccccc1NC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C16H16N2O2S/c1-10(18-20)12-6-2-3-7-13(12)17-16(19)15-9-11-5-4-8-14(11)21-15/h2-3,6-7,9,20H,4-5,8H2,1H3,(H,17,19)/b18-10+
InChIKeyBZFYKQYDFDMNGJ-VCHYOVAHSA-N
XLogP3.69
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-carbamoylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 47008398
N-[2-(2-aminoethylcarbamoyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 120603902
N-[2-(2-aminoethylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 120604384
N-[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4,5-dimethylthiophene-2-carboxamide
CID 77061609
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7947687
N-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7958260
2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-hydroxybenzoic acid
CID 61406156
N-(3-hydroxy-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792519
N-(2-phenoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 2348573
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135591094
N-(3-hydroxy-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64794010
N-[2-(ethylaminomethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119440726

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 43185522) is N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is C/C(=N\O)c1ccccc1NC(=O)c1cc2c(s1)CCC2.
What is the InChIKey of N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is BZFYKQYDFDMNGJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10(18-20)12-6-2-3-7-13(12)17-16(19)15-9-11-5-4-8-14(11)21-15/h2-3,6-7,9,20H,4-5,8H2,1H3,(H,17,19)/b18-10+.
What are the key properties of N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 300.38 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 43185522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).