5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C18H14ClF2N3S — CID 145255097

IUPAC5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=NC(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)C2CC2S1
InChIInChI=1S/C18H14ClF2N3S/c19-10-2-4-15(23-8-10)14(21)6-9-1-3-13(20)11(5-9)17-12-7-16(12)25-18(22)24-17/h1-6,8,12,16-17H,7H2,(H2,22,24)/b14-6-
InChIKeyBEGSRTDKQGEDTD-NSIKDUERSA-N
MW377.85 g/mol
LogP4.83
Rot. Bonds3

About 5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 145255097) has the molecular formula C18H14ClF2N3S and a molecular weight of 377.85 g/mol. Its IUPAC name is 5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID145255097
Molecular FormulaC18H14ClF2N3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC Name5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=NC(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)C2CC2S1
InChIInChI=1S/C18H14ClF2N3S/c19-10-2-4-15(23-8-10)14(21)6-9-1-3-13(20)11(5-9)17-12-7-16(12)25-18(22)24-17/h1-6,8,12,16-17H,7H2,(H2,22,24)/b14-6-
InChIKeyBEGSRTDKQGEDTD-NSIKDUERSA-N
XLogP4.83
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Launch Full Analysis

Related Compounds

5-[2-fluoro-5-[(Z)-2-fluoro-2-pyrido[3,4-b]pyrazin-7-ylethenyl]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126557721
4-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 142379093
5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 142379200
N-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane
CID 145015745
(7S)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;methyl formate
CID 145255326
6-[(Z)-2-[3-[(1S)-3-amino-7,7-difluoro-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 126555303
6-[(Z)-2-[3-(3-amino-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile
CID 145255468
acetonitrile;2-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]ethynyl thiohypoiodite;fluoromethane
CID 142379222
6-[(Z)-2-[3-(2-amino-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;3,3-dimethylmorpholine-4-carbaldehyde
CID 145255465
(1S,5S,6S)-3-amino-3'-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-N-phenylspiro[2-thia-4-azabicyclo[4.1.0]hept-3-ene-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-1-carboxamide
CID 135303635
4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 166991047
5-[(Z)-2-[3-[3-amino-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;ethane
CID 145255156

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of 5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 145255097) is 5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for 5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for 5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=NC(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)C2CC2S1.
What is the InChIKey of 5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is BEGSRTDKQGEDTD-NSIKDUERSA-N. The full InChI is InChI=1S/C18H14ClF2N3S/c19-10-2-4-15(23-8-10)14(21)6-9-1-3-13(20)11(5-9)17-12-7-16(12)25-18(22)24-17/h1-6,8,12,16-17H,7H2,(H2,22,24)/b14-6-.
What are the key properties of 5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 377.85 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 145255097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).