ethyl 2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate

About ethyl 2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate

ethyl 2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate (PubChem CID 78581709) has the molecular formula C29H25ClN2O6S2 and a molecular weight of 597.11 g/mol. Its IUPAC name is ethyl 2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate.

Molecular Properties

Compound Name	ethyl 2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate
PubChem CID	78581709
Molecular Formula	C29H25ClN2O6S2
Molecular Weight	597.11 g/mol
Exact Mass	596.08
IUPAC Name	ethyl 2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate
SMILES	CCOC(=O)COc1cccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(Cl)cc6)C(=O)C45)C23)c1
InChI	InChI=1S/C29H25ClN2O6S2/c1-2-37-19(33)12-38-16-5-3-4-13(10-16)20-21-17-11-18(24(21)39-26-25(20)40-29(36)31-26)23-22(17)27(34)32(28(23)35)15-8-6-14(30)7-9-15/h3-10,17-18,20-24H,2,11-12H2,1H3,(H,31,36)
InChIKey	XEYHCZOSGDFPJO-UHFFFAOYSA-N
XLogP	4.71
TPSA	105.77 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.11
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate?

The IUPAC name of ethyl 2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate (CID 78581709) is ethyl 2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate is CCOC(=O)COc1cccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(Cl)cc6)C(=O)C45)C23)c1.

What is the InChIKey of ethyl 2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate?

The InChIKey is XEYHCZOSGDFPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O6S2/c1-2-37-19(33)12-38-16-5-3-4-13(10-16)20-21-17-11-18(24(21)39-26-25(20)40-29(36)31-26)23-22(17)27(34)32(28(23)35)15-8-6-14(30)7-9-15/h3-10,17-18,20-24H,2,11-12H2,1H3,(H,31,36).

What are the key properties of ethyl 2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate?

ethyl 2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate has a molecular weight of 597.11 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate is sourced from PubChem (CID 78581709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).