S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate

C27H29ClF3NO4S2 — CID 66546157

IUPACS-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(Cl)s5)O[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C27H29ClF3NO4S2/c1-24-6-5-15(33)8-19(24)20(30)9-18-17-7-14-11-32(12-16-3-4-22(28)38-16)36-27(14,23(35)37-13-29)25(17,2)10-21(34)26(18,24)31/h3-6,8,14,17-18,20-21,34H,7,9-13H2,1-2H3/t14-,17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
InChIKeyUTRQJEXRNJQKIF-TUICGVJESA-N
MW588.11 g/mol
LogP5.62
Rot. Bonds4

About S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate

S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (PubChem CID 66546157) has the molecular formula C27H29ClF3NO4S2 and a molecular weight of 588.11 g/mol. Its IUPAC name is S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate.

Molecular Properties

Compound NameS-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
PubChem CID66546157
Molecular FormulaC27H29ClF3NO4S2
Molecular Weight588.11 g/mol
Exact Mass587.12
IUPAC NameS-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(Cl)s5)O[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C27H29ClF3NO4S2/c1-24-6-5-15(33)8-19(24)20(30)9-18-17-7-14-11-32(12-16-3-4-22(28)38-16)36-27(14,23(35)37-13-29)25(17,2)10-21(34)26(18,24)31/h3-6,8,14,17-18,20-21,34H,7,9-13H2,1-2H3/t14-,17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
InChIKeyUTRQJEXRNJQKIF-TUICGVJESA-N
XLogP5.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.11
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 134305189
S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1,3-benzothiazol-2-ylmethyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 138592349
S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(quinolin-7-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 134305186
S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3S)-2-methylpentan-3-yl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 134305174
S-(cyanomethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 58187793
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 5-chlorothiophene-2-carboxylate
CID 10303899
(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134305163
S-(fluoromethyl) (6S,8S,9R,11S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 122130768
(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 58187853
(1S,2S,4S,8R,9S,11S,12R,13S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123618615
S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 89400637
[(8S,10S,11S,13S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 46781627

Frequently Asked Questions

What is the IUPAC name of S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?
The IUPAC name of S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (CID 66546157) is S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate.
What is the SMILES notation for S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?
The canonical SMILES for S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(Cl)s5)O[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?
The InChIKey is UTRQJEXRNJQKIF-TUICGVJESA-N. The full InChI is InChI=1S/C27H29ClF3NO4S2/c1-24-6-5-15(33)8-19(24)20(30)9-18-17-7-14-11-32(12-16-3-4-22(28)38-16)36-27(14,23(35)37-13-29)25(17,2)10-21(34)26(18,24)31/h3-6,8,14,17-18,20-21,34H,7,9-13H2,1-2H3/t14-,17-,18-,20-,21-,24-,25-,26-,27-/m0/s1.
What are the key properties of S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?
S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate has a molecular weight of 588.11 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is sourced from PubChem (CID 66546157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).