(1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one

C21H16ClNO3S2 — CID 39840272

IUPAC(1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one
SMILESO=C(Cn1c2c(sc1=O)[C@@H]1c3ccccc3OC[C@@H]1CS2)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClNO3S2/c22-14-7-5-12(6-8-14)16(24)9-23-20-19(28-21(23)25)18-13(11-27-20)10-26-17-4-2-1-3-15(17)18/h1-8,13,18H,9-11H2/t13-,18+/m1/s1
InChIKeyIDPAFACLHAHOLN-ACJLOTCBSA-N
MW429.95 g/mol
LogP4.69
Rot. Bonds3

About (1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one

(1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one (PubChem CID 39840272) has the molecular formula C21H16ClNO3S2 and a molecular weight of 429.95 g/mol. Its IUPAC name is (1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one.

Molecular Properties

Compound Name(1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one
PubChem CID39840272
Molecular FormulaC21H16ClNO3S2
Molecular Weight429.95 g/mol
Exact Mass429.03
IUPAC Name(1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one
SMILESO=C(Cn1c2c(sc1=O)[C@@H]1c3ccccc3OC[C@@H]1CS2)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClNO3S2/c22-14-7-5-12(6-8-14)16(24)9-23-20-19(28-21(23)25)18-13(11-27-20)10-26-17-4-2-1-3-15(17)18/h1-8,13,18H,9-11H2/t13-,18+/m1/s1
InChIKeyIDPAFACLHAHOLN-ACJLOTCBSA-N
XLogP4.69
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one?
The IUPAC name of (1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one (CID 39840272) is (1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one.
What is the SMILES notation for (1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one?
The canonical SMILES for (1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one is O=C(Cn1c2c(sc1=O)[C@@H]1c3ccccc3OC[C@@H]1CS2)c1ccc(Cl)cc1.
What is the InChIKey of (1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one?
The InChIKey is IDPAFACLHAHOLN-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H16ClNO3S2/c22-14-7-5-12(6-8-14)16(24)9-23-20-19(28-21(23)25)18-13(11-27-20)10-26-17-4-2-1-3-15(17)18/h1-8,13,18H,9-11H2/t13-,18+/m1/s1.
What are the key properties of (1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one?
(1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one has a molecular weight of 429.95 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one is sourced from PubChem (CID 39840272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).