(3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one

C28H35ClN2O5S — CID 166675057

IUPAC(3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
SMILESCCc1cc(Cl)ccc1[C@@H]1COc2ccc3cc2N(C1)C[C@@H]1CC[C@H]1CCCOCCS(=O)(=O)NC3=O
InChIInChI=1S/C28H35ClN2O5S/c1-2-19-14-24(29)8-9-25(19)23-17-31-16-22-6-5-20(22)4-3-11-35-12-13-37(33,34)30-28(32)21-7-10-27(36-18-23)26(31)15-21/h7-10,14-15,20,22-23H,2-6,11-13,16-18H2,1H3,(H,30,32)/t20-,22+,23+/m1/s1
InChIKeyWAYGCIOKDVXGDT-PUHATCMVSA-N
MW547.12 g/mol
LogP4.78
Rot. Bonds2

About (3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one

(3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one (PubChem CID 166675057) has the molecular formula C28H35ClN2O5S and a molecular weight of 547.12 g/mol. Its IUPAC name is (3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one.

Molecular Properties

Compound Name(3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
PubChem CID166675057
Molecular FormulaC28H35ClN2O5S
Molecular Weight547.12 g/mol
Exact Mass546.20
IUPAC Name(3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
SMILESCCc1cc(Cl)ccc1[C@@H]1COc2ccc3cc2N(C1)C[C@@H]1CC[C@H]1CCCOCCS(=O)(=O)NC3=O
InChIInChI=1S/C28H35ClN2O5S/c1-2-19-14-24(29)8-9-25(19)23-17-31-16-22-6-5-20(22)4-3-11-35-12-13-37(33,34)30-28(32)21-7-10-27(36-18-23)26(31)15-21/h7-10,14-15,20,22-23H,2-6,11-13,16-18H2,1H3,(H,30,32)/t20-,22+,23+/m1/s1
InChIKeyWAYGCIOKDVXGDT-PUHATCMVSA-N
XLogP4.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.12
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one with MolForge

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Related Compounds

(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
22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one;1,4-dimethylpiperazine
CID 142537803
20-(4-chloro-2-propylphenyl)-9,10-dimethyl-11-methylidene-18-oxa-11λ4-thia-1,12-diazatetracyclo[12.7.2.03,6.017,22]tricosa-14(23),15,17(22)-trien-13-one
CID 142532626
22-(4-chloro-2-propylphenyl)-12-(2-methoxyethyl)-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
CID 142537635
22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13-methylidene-7-(1,4,7-oxadiazecan-7-ylmethyl)-13-oxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
CID 142443206
(8E)-22-(4-chloro-2-propylphenyl)-12-(cyclobutylmethyl)-7-hydroxy-11-methyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 137398783
(8E,10S)-7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-22-(4-chloro-2-propylphenyl)-10,11-dimethyl-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 142444757
(3R,6R,7R,8E,10S,11S,22S)-22-(4-chloro-2-propylphenyl)-7-hydroxy-10,11-dimethyl-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13,13-dioxo-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 146529120
22-(4-chloro-2-propylphenyl)-7-(hydroxymethyl)-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one
CID 142537600
(19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 166675297
(8E,11R)-22-(4-chloro-2-propylphenyl)-12-cyclobutyl-7-hydroxy-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 145026167
(8E)-22-(4-chloro-2-propylphenyl)-12-cyclobutyl-7-hydroxy-11-methyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
CID 145026108

Frequently Asked Questions

What is the IUPAC name of (3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?
The IUPAC name of (3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one (CID 166675057) is (3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one.
What is the SMILES notation for (3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?
The canonical SMILES for (3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one is CCc1cc(Cl)ccc1[C@@H]1COc2ccc3cc2N(C1)C[C@@H]1CC[C@H]1CCCOCCS(=O)(=O)NC3=O.
What is the InChIKey of (3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?
The InChIKey is WAYGCIOKDVXGDT-PUHATCMVSA-N. The full InChI is InChI=1S/C28H35ClN2O5S/c1-2-19-14-24(29)8-9-25(19)23-17-31-16-22-6-5-20(22)4-3-11-35-12-13-37(33,34)30-28(32)21-7-10-27(36-18-23)26(31)15-21/h7-10,14-15,20,22-23H,2-6,11-13,16-18H2,1H3,(H,30,32)/t20-,22+,23+/m1/s1.
What are the key properties of (3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one?
(3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one has a molecular weight of 547.12 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,22S)-22-(4-chloro-2-ethylphenyl)-13,13-dioxo-10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-trien-15-one is sourced from PubChem (CID 166675057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).