N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide

C17H12F4N2OS — CID 2340211

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide
SMILESN#Cc1c(NC(=O)c2cc(F)c(F)c(F)c2F)sc2c1CCCCC2
InChIInChI=1S/C17H12F4N2OS/c18-11-6-9(13(19)15(21)14(11)20)16(24)23-17-10(7-22)8-4-2-1-3-5-12(8)25-17/h6H,1-5H2,(H,23,24)
InChIKeyZECMIJIGNAUJGD-UHFFFAOYSA-N
MW368.36 g/mol
LogP4.70
Rot. Bonds2

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide (PubChem CID 2340211) has the molecular formula C17H12F4N2OS and a molecular weight of 368.36 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide
PubChem CID2340211
Molecular FormulaC17H12F4N2OS
Molecular Weight368.36 g/mol
Exact Mass368.06
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide
SMILESN#Cc1c(NC(=O)c2cc(F)c(F)c(F)c2F)sc2c1CCCCC2
InChIInChI=1S/C17H12F4N2OS/c18-11-6-9(13(19)15(21)14(11)20)16(24)23-17-10(7-22)8-4-2-1-3-5-12(8)25-17/h6H,1-5H2,(H,23,24)
InChIKeyZECMIJIGNAUJGD-UHFFFAOYSA-N
XLogP4.70
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide with MolForge

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-fluorobenzamide
CID 903396
2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide
CID 4154952
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane
CID 159224001
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(difluoromethoxy)benzamide
CID 3461304
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methoxybenzamide
CID 962467
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxybenzamide
CID 2175832
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methoxybenzamide
CID 4155584

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide (CID 2340211) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide is N#Cc1c(NC(=O)c2cc(F)c(F)c(F)c2F)sc2c1CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide?
The InChIKey is ZECMIJIGNAUJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2OS/c18-11-6-9(13(19)15(21)14(11)20)16(24)23-17-10(7-22)8-4-2-1-3-5-12(8)25-17/h6H,1-5H2,(H,23,24).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide has a molecular weight of 368.36 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,3,4,5-tetrafluorobenzamide is sourced from PubChem (CID 2340211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).