[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

C20H18ClF2N3OS — CID 126556780

IUPAC[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESC[C@]1(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S[C@@]2(CO)C[C@H]21
InChIInChI=1S/C20H18ClF2N3OS/c1-19(17-8-20(17,10-27)28-18(24)26-19)13-6-11(2-4-14(13)22)7-15(23)16-5-3-12(21)9-25-16/h2-7,9,17,27H,8,10H2,1H3,(H2,24,26)/b15-7-/t17-,19+,20+/m0/s1
InChIKeyJVSPQAGFOFURHW-QMSWDQOWSA-N
MW421.90 g/mol
LogP4.37
Rot. Bonds4

About [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol

[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (PubChem CID 126556780) has the molecular formula C20H18ClF2N3OS and a molecular weight of 421.90 g/mol. Its IUPAC name is [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
PubChem CID126556780
Molecular FormulaC20H18ClF2N3OS
Molecular Weight421.90 g/mol
Exact Mass421.08
IUPAC Name[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
SMILESC[C@]1(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S[C@@]2(CO)C[C@H]21
InChIInChI=1S/C20H18ClF2N3OS/c1-19(17-8-20(17,10-27)28-18(24)26-19)13-6-11(2-4-14(13)22)7-15(23)16-5-3-12(21)9-25-16/h2-7,9,17,27H,8,10H2,1H3,(H2,24,26)/b15-7-/t17-,19+,20+/m0/s1
InChIKeyJVSPQAGFOFURHW-QMSWDQOWSA-N
XLogP4.37
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The IUPAC name of [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol (CID 126556780) is [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol.
What is the SMILES notation for [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The canonical SMILES for [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is C[C@]1(c2cc(/C=C(\F)c3ccc(Cl)cn3)ccc2F)N=C(N)S[C@@]2(CO)C[C@H]21.
What is the InChIKey of [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
The InChIKey is JVSPQAGFOFURHW-QMSWDQOWSA-N. The full InChI is InChI=1S/C20H18ClF2N3OS/c1-19(17-8-20(17,10-27)28-18(24)26-19)13-6-11(2-4-14(13)22)7-15(23)16-5-3-12(21)9-25-16/h2-7,9,17,27H,8,10H2,1H3,(H2,24,26)/b15-7-/t17-,19+,20+/m0/s1.
What are the key properties of [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol?
[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol has a molecular weight of 421.90 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol is sourced from PubChem (CID 126556780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).