N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C18H17N3O3S — CID 9462729

IUPACN-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc3c(s2)CCC3)ccc1OCC#N
InChIInChI=1S/C18H17N3O3S/c1-23-15-9-12(5-6-14(15)24-8-7-19)11-20-21-18(22)17-10-13-3-2-4-16(13)25-17/h5-6,9-11H,2-4,8H2,1H3,(H,21,22)/b20-11-
InChIKeyHPHRTENFXCRQHS-JAIQZWGSSA-N
MW355.42 g/mol
LogP2.91
Rot. Bonds6

About N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 9462729) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID9462729
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc3c(s2)CCC3)ccc1OCC#N
InChIInChI=1S/C18H17N3O3S/c1-23-15-9-12(5-6-14(15)24-8-7-19)11-20-21-18(22)17-10-13-3-2-4-16(13)25-17/h5-6,9-11H,2-4,8H2,1H3,(H,21,22)/b20-11-
InChIKeyHPHRTENFXCRQHS-JAIQZWGSSA-N
XLogP2.91
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462526
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462691
3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 3886581
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
CID 46804638
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 6910713
N-[(Z)-benzylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462390
N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-hydroxy-4-iodobenzamide
CID 6153602
4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982987
5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126381031
N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2124343
2,3-dimethoxy-6-[(Z)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylhydrazinylidene)methyl]benzoate
CID 8981850
2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide
CID 3996217

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 9462729) is N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is COc1cc(/C=N\NC(=O)c2cc3c(s2)CCC3)ccc1OCC#N.
What is the InChIKey of N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is HPHRTENFXCRQHS-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-23-15-9-12(5-6-14(15)24-8-7-19)11-20-21-18(22)17-10-13-3-2-4-16(13)25-17/h5-6,9-11H,2-4,8H2,1H3,(H,21,22)/b20-11-.
What are the key properties of N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 9462729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).