2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide

C22H18N2O4S2 — CID 43842457

IUPAC2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CC23CSc4[nH]c(=O)sc4C2c2ccccc2OC3=O)c1
InChIInChI=1S/C22H18N2O4S2/c1-12-5-4-6-13(9-12)23-16(25)10-22-11-29-19-18(30-21(27)24-19)17(22)14-7-2-3-8-15(14)28-20(22)26/h2-9,17H,10-11H2,1H3,(H,23,25)(H,24,27)
InChIKeyRTYKHDNSCSRPPR-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.92
Rot. Bonds3

About 2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide

2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide (PubChem CID 43842457) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide
PubChem CID43842457
Molecular FormulaC22H18N2O4S2
Molecular Weight438.53 g/mol
Exact Mass438.07
IUPAC Name2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CC23CSc4[nH]c(=O)sc4C2c2ccccc2OC3=O)c1
InChIInChI=1S/C22H18N2O4S2/c1-12-5-4-6-13(9-12)23-16(25)10-22-11-29-19-18(30-21(27)24-19)17(22)14-7-2-3-8-15(14)28-20(22)26/h2-9,17H,10-11H2,1H3,(H,23,25)(H,24,27)
InChIKeyRTYKHDNSCSRPPR-UHFFFAOYSA-N
XLogP3.92
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide (CID 43842457) is 2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CC23CSc4[nH]c(=O)sc4C2c2ccccc2OC3=O)c1.
What is the InChIKey of 2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide?
The InChIKey is RTYKHDNSCSRPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-12-5-4-6-13(9-12)23-16(25)10-22-11-29-19-18(30-21(27)24-19)17(22)14-7-2-3-8-15(14)28-20(22)26/h2-9,17H,10-11H2,1H3,(H,23,25)(H,24,27).
What are the key properties of 2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide?
2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide has a molecular weight of 438.53 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 43842457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).