(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

IUPAC(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
SMILESCOc1ccc2cc1OCCCN(C(=O)c1sc3nc[nH]c(=O)c3c1C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2
InChIInChI=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
InChIKeyYNOMVKLXIWBIRV-DEOSSOPVSA-N
MW669.76 g/mol
LogP2.93
Rot. Bonds4

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 CID157011410
Molecular FormulaC34H35N7O6S
Molecular Weight669.76 g/mol
Exact Mass669.24
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
SMILESCOc1ccc2cc1OCCCN(C(=O)c1sc3nc[nH]c(=O)c3c1C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2
InChIInChI=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
InChIKeyYNOMVKLXIWBIRV-DEOSSOPVSA-N
XLogP2.93
TPSA160.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.76
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 157015046
(11S)-11-benzyl-21-methoxy-15-(2-phenylmethoxyacetyl)-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 157020196
(11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide
CID 164690258
(11S)-11-benzyl-21-methoxy-15-[(8-methoxy-2H-chromen-3-yl)methyl]-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 156585692
(12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157011377
(12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157017326
(9R)-9-benzyl-19-methoxy-4-methyl-13-(pyrazine-2-carbonyl)-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138806050
(12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157016134
(11R)-20-methoxy-15-(6-oxo-1H-pyrazine-3-carbonyl)-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 135099903
(11R)-15-(4-hydroxycyclohexanecarbonyl)-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 135110225
(11R)-11-(2-methylpropyl)-15-(2,4,5-trimethoxybenzoyl)-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 157011328
(9R)-9-benzyl-13-(1-ethylpyrazole-3-carbonyl)-19-methoxy-4-methyl-3,17-dioxa-7,10,13,23-tetrazatricyclo[16.3.1.12,5]tricosa-1(22),2(23),4,18,20-pentaene-8,11-dione
CID 138808560

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).