(10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C27H24N4O3S — CID 163243457

IUPAC(10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)C(=O)NC[C@H](c1ccccc1)O2
InChIInChI=1S/C27H24N4O3S/c1-17-8-6-9-18(2)25(17)22-15-24-30-27(29-22)31-35(33)21-13-7-12-20(14-21)26(32)28-16-23(34-24)19-10-4-3-5-11-19/h3-15,23H,16H2,1-2H3,(H,28,32)(H,29,30,31)/t23-,35?/m1/s1
InChIKeySFIAGJAFKHBJJE-MMHRDOBHSA-N
MW484.58 g/mol
LogP4.76
Rot. Bonds2

About (10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

(10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 163243457) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is (10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

Compound Name(10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
PubChem CID163243457
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name(10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)C(=O)NC[C@H](c1ccccc1)O2
InChIInChI=1S/C27H24N4O3S/c1-17-8-6-9-18(2)25(17)22-15-24-30-27(29-22)31-35(33)21-13-7-12-20(14-21)26(32)28-16-23(34-24)19-10-4-3-5-11-19/h3-15,23H,16H2,1-2H3,(H,28,32)(H,29,30,31)/t23-,35?/m1/s1
InChIKeySFIAGJAFKHBJJE-MMHRDOBHSA-N
XLogP4.76
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one with MolForge

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Related Compounds

(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2-oxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170407412
6-(2,6-dimethylphenyl)-10-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 166998709
(10S)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163243493
6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-phenyl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 171465288
10-(4-bromophenyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
CID 166998425
6-(2,6-dimethylphenyl)-10-naphthalen-2-yl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170410067
6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163244883
6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170405301
(11R)-6-(2,6-dimethylphenyl)-11-(3,3,3-trifluoropropyl)-9-oxa-2λ4-thia-3,5,20-triazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene 2-oxide
CID 170414212
18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one
CID 170667300
10-(3-tert-butylphenyl)-6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;ethane;molecular hydrogen
CID 163244949
5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,16,24-tetrazatetracyclo[16.3.1.13,7.110,14]tetracosa-1(21),3(24),4,6,10,12,14(23),18(22),19-nonaen-15-one
CID 170409713

Frequently Asked Questions

What is the IUPAC name of (10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The IUPAC name of (10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 163243457) is (10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.
What is the SMILES notation for (10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The canonical SMILES for (10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)C(=O)NC[C@H](c1ccccc1)O2.
What is the InChIKey of (10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The InChIKey is SFIAGJAFKHBJJE-MMHRDOBHSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-17-8-6-9-18(2)25(17)22-15-24-30-27(29-22)31-35(33)21-13-7-12-20(14-21)26(32)28-16-23(34-24)19-10-4-3-5-11-19/h3-15,23H,16H2,1-2H3,(H,28,32)(H,29,30,31)/t23-,35?/m1/s1.
What are the key properties of (10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
(10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 484.58 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-6-(2,6-dimethylphenyl)-2-oxo-10-phenyl-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 163243457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).