(1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one

C28H35N3O5S — CID 135117891

About (1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one

(1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one (PubChem CID 135117891) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is (1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one.

Molecular Properties

• Compound Name: (1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
• PubChem CID: 135117891
• Molecular Formula: C28H35N3O5S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.23
• IUPAC Name: (1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
• SMILES: COc1ccc2cc1OCCCCN(C(=O)c1ccc(C(C)=O)s1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12
• InChI: InChI=1S/C28H35N3O5S/c1-18(32)25-9-10-26(37-25)28(34)30-11-3-4-13-36-24-15-19(7-8-23(24)35-2)22-14-20(16-29-27(33)17-30)21-6-5-12-31(21)22/h7-10,15,20-22H,3-6,11-14,16-17H2,1-2H3,(H,29,33)/t20-,21+,22-/m1/s1
• InChIKey: GWUHWULPQUQWBZ-BHIFYINESA-N
• XLogP: 3.92
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?

The IUPAC name of (1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one (CID 135117891) is (1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one.

What is the SMILES notation for (1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?

The canonical SMILES for (1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one is COc1ccc2cc1OCCCCN(C(=O)c1ccc(C(C)=O)s1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12.

What is the InChIKey of (1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?

The InChIKey is GWUHWULPQUQWBZ-BHIFYINESA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-18(32)25-9-10-26(37-25)28(34)30-11-3-4-13-36-24-15-19(7-8-23(24)35-2)22-14-20(16-29-27(33)17-30)21-6-5-12-31(21)22/h7-10,15,20-22H,3-6,11-14,16-17H2,1-2H3,(H,29,33)/t20-,21+,22-/m1/s1.

What are the key properties of (1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?

(1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one has a molecular weight of 525.67 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one is sourced from PubChem (CID 135117891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).