ethyl 4-[[2-[(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate

About ethyl 4-[[2-[(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate (PubChem CID 19249994) has the molecular formula C28H27BrN2O4S2 and a molecular weight of 599.57 g/mol. Its IUPAC name is ethyl 4-[[2-[(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Name	ethyl 4-[[2-[(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate
PubChem CID	19249994
Molecular Formula	C28H27BrN2O4S2
Molecular Weight	599.57 g/mol
Exact Mass	598.06
IUPAC Name	ethyl 4-[[2-[(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate
SMILES	CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccc(Br)c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)cc1
InChI	InChI=1S/C28H27BrN2O4S2/c1-2-35-27(33)15-8-10-20(11-9-15)30-21(32)14-31-26-25(37-28(31)34)23(16-4-3-5-19(29)13-16)22-17-6-7-18(12-17)24(22)36-26/h3-5,8-11,13,17-18,22-24H,2,6-7,12,14H2,1H3,(H,30,32)/t17-,18-,22-,23-,24+/m0/s1
InChIKey	KTEXHZFMUZLXPY-GILFWBMKSA-N
XLogP	6.14
TPSA	77.40 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.57
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate (CID 19249994) is ethyl 4-[[2-[(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccc(Br)c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)cc1.

What is the InChIKey of ethyl 4-[[2-[(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate?

The InChIKey is KTEXHZFMUZLXPY-GILFWBMKSA-N. The full InChI is InChI=1S/C28H27BrN2O4S2/c1-2-35-27(33)15-8-10-20(11-9-15)30-21(32)14-31-26-25(37-28(31)34)23(16-4-3-5-19(29)13-16)22-17-6-7-18(12-17)24(22)36-26/h3-5,8-11,13,17-18,22-24H,2,6-7,12,14H2,1H3,(H,30,32)/t17-,18-,22-,23-,24+/m0/s1.

What are the key properties of ethyl 4-[[2-[(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate has a molecular weight of 599.57 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 19249994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).