(1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate

C20H12NO5S2- — CID 7112327

IUPAC(1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate
SMILESO=C1Oc2ccccc2[C@H]2c3sc(=O)n(-c4ccccc4)c3S[C@@H](C(=O)[O-])[C@H]12
InChIInChI=1S/C20H13NO5S2/c22-18(23)16-14-13(11-8-4-5-9-12(11)26-19(14)24)15-17(27-16)21(20(25)28-15)10-6-2-1-3-7-10/h1-9,13-14,16H,(H,22,23)/p-1/t13-,14-,16-/m1/s1
InChIKeyMMSQLYKMBQRQFM-IIAWOOMASA-M
MW410.45 g/mol
LogP1.79
Rot. Bonds2

About (1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate

(1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate (PubChem CID 7112327) has the molecular formula C20H12NO5S2- and a molecular weight of 410.45 g/mol. Its IUPAC name is (1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate.

Molecular Properties

Compound Name(1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate
PubChem CID7112327
Molecular FormulaC20H12NO5S2-
Molecular Weight410.45 g/mol
Exact Mass410.02
IUPAC Name(1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate
SMILESO=C1Oc2ccccc2[C@H]2c3sc(=O)n(-c4ccccc4)c3S[C@@H](C(=O)[O-])[C@H]12
InChIInChI=1S/C20H13NO5S2/c22-18(23)16-14-13(11-8-4-5-9-12(11)26-19(14)24)15-17(27-16)21(20(25)28-15)10-6-2-1-3-7-10/h1-9,13-14,16H,(H,22,23)/p-1/t13-,14-,16-/m1/s1
InChIKeyMMSQLYKMBQRQFM-IIAWOOMASA-M
XLogP1.79
TPSA88.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate with MolForge

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Related Compounds

(1R,2S,9S,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98146562
(1R,2S,9R,10S,11R,12R,16S)-9-(2-hydroxyphenyl)-5-phenyl-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98146563
(1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 6562200
ethyl (1R,10S,11R)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate
CID 99796400
(1R,10R,11S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 11874634
(1S,10S,11S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 11874631
(1R,10R,11R)-N-(4-fluorophenyl)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxamide
CID 35581437
(1R,10S,11S)-N-(4-fluorophenyl)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxamide
CID 51680062
(1S,10S,11S)-N-(2-methylphenyl)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxamide
CID 51680054
(1S,10S,11S)-4-methoxycarbonyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 6592337
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 6541116
(1S,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 7730187

Frequently Asked Questions

What is the IUPAC name of (1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate?
The IUPAC name of (1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate (CID 7112327) is (1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate.
What is the SMILES notation for (1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate?
The canonical SMILES for (1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate is O=C1Oc2ccccc2[C@H]2c3sc(=O)n(-c4ccccc4)c3S[C@@H](C(=O)[O-])[C@H]12.
What is the InChIKey of (1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate?
The InChIKey is MMSQLYKMBQRQFM-IIAWOOMASA-M. The full InChI is InChI=1S/C20H13NO5S2/c22-18(23)16-14-13(11-8-4-5-9-12(11)26-19(14)24)15-17(27-16)21(20(25)28-15)10-6-2-1-3-7-10/h1-9,13-14,16H,(H,22,23)/p-1/t13-,14-,16-/m1/s1.
What are the key properties of (1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate?
(1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,11R)-9,15-dioxo-14-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate is sourced from PubChem (CID 7112327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).