N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C16H13BrN2O3S — CID 9462269

IUPACN-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESO=C(N/N=C\c1cc(Br)c2c(c1)OCO2)c1cc2c(s1)CCC2
InChIInChI=1S/C16H13BrN2O3S/c17-11-4-9(5-12-15(11)22-8-21-12)7-18-19-16(20)14-6-10-2-1-3-13(10)23-14/h4-7H,1-3,8H2,(H,19,20)/b18-7-
InChIKeyUCUIYSLCKDYSCK-WSVATBPTSA-N
MW393.26 g/mol
LogP3.49
Rot. Bonds3

About N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 9462269) has the molecular formula C16H13BrN2O3S and a molecular weight of 393.26 g/mol. Its IUPAC name is N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID9462269
Molecular FormulaC16H13BrN2O3S
Molecular Weight393.26 g/mol
Exact Mass391.98
IUPAC NameN-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESO=C(N/N=C\c1cc(Br)c2c(c1)OCO2)c1cc2c(s1)CCC2
InChIInChI=1S/C16H13BrN2O3S/c17-11-4-9(5-12-15(11)22-8-21-12)7-18-19-16(20)14-6-10-2-1-3-13(10)23-14/h4-7H,1-3,8H2,(H,19,20)/b18-7-
InChIKeyUCUIYSLCKDYSCK-WSVATBPTSA-N
XLogP3.49
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-benzylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462390
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462691
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462592
N-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462294
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide
CID 9460592
N-[(Z)-(3-methylphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462599
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135684098
N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2582289
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462526
N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2124343
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
CID 9148154
N-[(2-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2663634

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 9462269) is N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is O=C(N/N=C\c1cc(Br)c2c(c1)OCO2)c1cc2c(s1)CCC2.
What is the InChIKey of N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is UCUIYSLCKDYSCK-WSVATBPTSA-N. The full InChI is InChI=1S/C16H13BrN2O3S/c17-11-4-9(5-12-15(11)22-8-21-12)7-18-19-16(20)14-6-10-2-1-3-13(10)23-14/h4-7H,1-3,8H2,(H,19,20)/b18-7-.
What are the key properties of N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 393.26 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 9462269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).