2-[(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide

C28H30N2O5S2 — CID 19250044

About 2-[(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide

2-[(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 19250044) has the molecular formula C28H30N2O5S2 and a molecular weight of 538.69 g/mol. Its IUPAC name is 2-[(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 19250044
• Molecular Formula: C28H30N2O5S2
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.16
• IUPAC Name: 2-[(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(OC)c(OC)c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)cc1
• InChI: InChI=1S/C28H30N2O5S2/c1-33-19-9-7-18(8-10-19)29-22(31)14-30-27-26(37-28(30)32)24(16-6-11-20(34-2)21(13-16)35-3)23-15-4-5-17(12-15)25(23)36-27/h6-11,13,15,17,23-25H,4-5,12,14H2,1-3H3,(H,29,31)/t15-,17-,23-,24-,25+/m0/s1
• InChIKey: BAAUOSHQSCXXSU-MENBTHMGSA-N
• XLogP: 5.23
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide (CID 19250044) is 2-[(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(OC)c(OC)c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)cc1.

What is the InChIKey of 2-[(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is BAAUOSHQSCXXSU-MENBTHMGSA-N. The full InChI is InChI=1S/C28H30N2O5S2/c1-33-19-9-7-18(8-10-19)29-22(31)14-30-27-26(37-28(30)32)24(16-6-11-20(34-2)21(13-16)35-3)23-15-4-5-17(12-15)25(23)36-27/h6-11,13,15,17,23-25H,4-5,12,14H2,1-3H3,(H,29,31)/t15-,17-,23-,24-,25+/m0/s1.

What are the key properties of 2-[(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide?

2-[(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 538.69 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 19250044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).