(9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

C23H18N4O3S — CID 41067258

About (9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

(9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (PubChem CID 41067258) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is (9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.

Molecular Properties

• Compound Name: (9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
• PubChem CID: 41067258
• Molecular Formula: C23H18N4O3S
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.11
• IUPAC Name: (9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
• SMILES: COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5cccs5)nc4c32)cc1
• InChI: InChI=1S/C23H18N4O3S/c1-29-14-9-7-13(8-10-14)18-19-15(28)4-2-5-16(19)30-23-20(18)22-25-21(17-6-3-11-31-17)26-27(22)12-24-23/h3,6-12,18H,2,4-5H2,1H3/t18-/m1/s1
• InChIKey: LAADNMORTXLYTC-GOSISDBHSA-N
• XLogP: 4.39
• TPSA: 78.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?

The IUPAC name of (9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (CID 41067258) is (9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.

What is the SMILES notation for (9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?

The canonical SMILES for (9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5cccs5)nc4c32)cc1.

What is the InChIKey of (9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?

The InChIKey is LAADNMORTXLYTC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-29-14-9-7-13(8-10-14)18-19-15(28)4-2-5-16(19)30-23-20(18)22-25-21(17-6-3-11-31-17)26-27(22)12-24-23/h3,6-12,18H,2,4-5H2,1H3/t18-/m1/s1.

What are the key properties of (9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?

(9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one has a molecular weight of 430.49 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(4-methoxyphenyl)-13-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is sourced from PubChem (CID 41067258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).