(3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

C28H33ClN2O5S — CID 159846457

IUPAC(3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
SMILESO=C1NS(=O)(=O)CCOCCC[C@@H]2CC[C@H]2CN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc1cc32
InChIInChI=1S/C28H33ClN2O5S/c29-23-6-7-24-20(14-23)9-10-28(24)17-31-16-22-4-3-19(22)2-1-11-35-12-13-37(33,34)30-27(32)21-5-8-26(36-18-28)25(31)15-21/h5-8,14-15,19,22H,1-4,9-13,16-18H2,(H,30,32)/t19-,22+,28+/m1/s1
InChIKeyNPJGTEYWFWWAEW-IMXIINTDSA-N
MW545.10 g/mol
LogP4.32
Rot. Bonds

About (3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

(3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (PubChem CID 159846457) has the molecular formula C28H33ClN2O5S and a molecular weight of 545.10 g/mol. Its IUPAC name is (3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

Compound Name(3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
PubChem CID159846457
Molecular FormulaC28H33ClN2O5S
Molecular Weight545.10 g/mol
Exact Mass544.18
IUPAC Name(3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
SMILESO=C1NS(=O)(=O)CCOCCC[C@@H]2CC[C@H]2CN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc1cc32
InChIInChI=1S/C28H33ClN2O5S/c29-23-6-7-24-20(14-23)9-10-28(24)17-31-16-22-4-3-19(22)2-1-11-35-12-13-37(33,34)30-27(32)21-5-8-26(36-18-28)25(31)15-21/h5-8,14-15,19,22H,1-4,9-13,16-18H2,(H,30,32)/t19-,22+,28+/m1/s1
InChIKeyNPJGTEYWFWWAEW-IMXIINTDSA-N
XLogP4.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.10
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one with MolForge

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Related Compounds

(3'R,4S,6'R,10'Z)-7-chloro-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-10,16(25),17,19(24)-tetraene]-15'-one
CID 157203558
(3S,4'Z)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-4,14(23),15,17(22)-tetraene]-13'-one
CID 138320066
(3'R,4S,6'R,7'R,9'R)-7-chloro-7'-hydroxy-9'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 161359034
(3'R,4S,6'R,7'S,9'E)-7-chloro-7'-hydroxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-9,17(26),18,20(25)-tetraene]-16'-one
CID 157440874
(3'R,4S,6'R,8'E)-7-chloro-7'-hydroxy-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 145026081
(3'R,4S,6'S,8'R,9'E)-7-chloro-8'-hydroxy-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-9,16(25),17,19(24)-tetraene]-15'-one
CID 159571347
(3'R,4S,6'R)-7-chloro-7'-hydroxy-7'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 138670252
(3'R,4S,6'R,7'R)-7-chloro-7'-hydroxy-7'-(hydroxymethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 138669045
(3'R,4S,6'R,7'R,8'E)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,6.020,25]hexacosa-8,17(26),18,20(25)-tetraene]-16'-one
CID 159880497
(3'R,4S,6'R,7'S)-7-chloro-7'-methoxy-14',14'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.07,11.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one
CID 163749017
(3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one
CID 162136858
(3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one
CID 162136856

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?
The IUPAC name of (3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (CID 159846457) is (3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.
What is the SMILES notation for (3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?
The canonical SMILES for (3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is O=C1NS(=O)(=O)CCOCCC[C@@H]2CC[C@H]2CN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc1cc32.
What is the InChIKey of (3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?
The InChIKey is NPJGTEYWFWWAEW-IMXIINTDSA-N. The full InChI is InChI=1S/C28H33ClN2O5S/c29-23-6-7-24-20(14-23)9-10-28(24)17-31-16-22-4-3-19(22)2-1-11-35-12-13-37(33,34)30-27(32)21-5-8-26(36-18-28)25(31)15-21/h5-8,14-15,19,22H,1-4,9-13,16-18H2,(H,30,32)/t19-,22+,28+/m1/s1.
What are the key properties of (3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?
(3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one has a molecular weight of 545.10 g/mol, XLogP of 4.32, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,6'S)-6-chloro-13',13'-dioxospiro[1,2-dihydroindene-3,22'-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 159846457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).