(11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

C₃₄H₃₅N₇O₆S — CID 157011410

About (11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

(11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (PubChem CID 157011410) has the molecular formula C₃₄H₃₅N₇O₆S and a molecular weight of 669.76 g/mol. Its IUPAC name is (11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.

Molecular Properties

• Compound Name: (11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
• PubChem CID: 157011410
• Molecular Formula: C₃₄H₃₅N₇O₆S
• Molecular Weight: 669.76 g/mol
• Exact Mass: 669.24
• IUPAC Name: (11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
• SMILES: COc1ccc2cc1OCCCN(C(=O)c1sc3nc[nH]c(=O)c3c1C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2
• InChI: InChI=1S/C34H35N7O6S/c1-21-28-32(44)37-20-38-33(28)48-29(21)34(45)41-13-6-16-47-26-18-23(9-10-25(26)46-2)30-35-11-14-40(30)15-12-36-31(43)24(39-27(42)19-41)17-22-7-4-3-5-8-22/h3-5,7-11,14,18,20,24H,6,12-13,15-17,19H2,1-2H3,(H,36,43)(H,39,42)(H,37,38,44)/t24-/m0/s1
• InChIKey: YNOMVKLXIWBIRV-DEOSSOPVSA-N
• XLogP: 2.93
• TPSA: 160.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.76
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?

The IUPAC name of (11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (CID 157011410) is (11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.

What is the SMILES notation for (11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?

The canonical SMILES for (11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is COc1ccc2cc1OCCCN(C(=O)c1sc3nc[nH]c(=O)c3c1C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2.

What is the InChIKey of (11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?

The InChIKey is YNOMVKLXIWBIRV-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H35N7O6S/c1-21-28-32(44)37-20-38-33(28)48-29(21)34(45)41-13-6-16-47-26-18-23(9-10-25(26)46-2)30-35-11-14-40(30)15-12-36-31(43)24(39-27(42)19-41)17-22-7-4-3-5-8-22/h3-5,7-11,14,18,20,24H,6,12-13,15-17,19H2,1-2H3,(H,36,43)(H,39,42)(H,37,38,44)/t24-/m0/s1.

What are the key properties of (11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?

(11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione has a molecular weight of 669.76 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is sourced from PubChem (CID 157011410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157011410 — identifiers, structure, computed properties (public domain)

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