(1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

C14H16F2N4OS — CID 118865986

IUPAC(1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(N)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C14H16F2N4OS/c1-13(7-3-6(17)4-8(15)10(7)16)9-5-14(9,11(21)19-2)22-12(18)20-13/h3-4,9H,5,17H2,1-2H3,(H2,18,20)(H,19,21)/t9-,13+,14-/m0/s1
InChIKeyPFOOVQDZSJCVFL-FZZIBODNSA-N
MW326.37 g/mol
LogP1.33
Rot. Bonds2

About (1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

(1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 118865986) has the molecular formula C14H16F2N4OS and a molecular weight of 326.37 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
PubChem CID118865986
Molecular FormulaC14H16F2N4OS
Molecular Weight326.37 g/mol
Exact Mass326.10
IUPAC Name(1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(N)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C14H16F2N4OS/c1-13(7-3-6(17)4-8(15)10(7)16)9-5-14(9,11(21)19-2)22-12(18)20-13/h3-4,9H,5,17H2,1-2H3,(H2,18,20)(H,19,21)/t9-,13+,14-/m0/s1
InChIKeyPFOOVQDZSJCVFL-FZZIBODNSA-N
XLogP1.33
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The IUPAC name of (1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 118865986) is (1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.
What is the SMILES notation for (1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The canonical SMILES for (1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is CNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(N)cc(F)c1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The InChIKey is PFOOVQDZSJCVFL-FZZIBODNSA-N. The full InChI is InChI=1S/C14H16F2N4OS/c1-13(7-3-6(17)4-8(15)10(7)16)9-5-14(9,11(21)19-2)22-12(18)20-13/h3-4,9H,5,17H2,1-2H3,(H2,18,20)(H,19,21)/t9-,13+,14-/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
(1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 326.37 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 118865986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).