1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea

C36H36N6O7S — CID 67028033

IUPAC1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
SMILESCOc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(C=C3Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCS(O)(O)CC6)cc5)cc4C3=O)c2c1
InChIInChI=1S/C36H36N6O7S/c1-20-32(21(2)41(3)40-20)33-27(26-18-25(48-4)10-11-29(26)39-33)19-31-34(43)28-17-24(9-12-30(28)49-31)38-36(45)37-23-7-5-22(6-8-23)35(44)42-13-15-50(46,47)16-14-42/h5-12,17-19,39,46-47H,13-16H2,1-4H3,(H2,37,38,45)
InChIKeyHDKHTDZFYMPGGH-UHFFFAOYSA-N
MW696.79 g/mol
LogP6.66
Rot. Bonds6

About 1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea

1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea (PubChem CID 67028033) has the molecular formula C36H36N6O7S and a molecular weight of 696.79 g/mol. Its IUPAC name is 1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea.

Molecular Properties

Compound Name1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
PubChem CID67028033
Molecular FormulaC36H36N6O7S
Molecular Weight696.79 g/mol
Exact Mass696.24
IUPAC Name1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
SMILESCOc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(C=C3Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCS(O)(O)CC6)cc5)cc4C3=O)c2c1
InChIInChI=1S/C36H36N6O7S/c1-20-32(21(2)41(3)40-20)33-27(26-18-25(48-4)10-11-29(26)39-33)19-31-34(43)28-17-24(9-12-30(28)49-31)38-36(45)37-23-7-5-22(6-8-23)35(44)42-13-15-50(46,47)16-14-42/h5-12,17-19,39,46-47H,13-16H2,1-4H3,(H2,37,38,45)
InChIKeyHDKHTDZFYMPGGH-UHFFFAOYSA-N
XLogP6.66
TPSA171.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.79
LogP ≤ 56.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?
The IUPAC name of 1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea (CID 67028033) is 1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea.
What is the SMILES notation for 1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?
The canonical SMILES for 1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea is COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(C=C3Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCS(O)(O)CC6)cc5)cc4C3=O)c2c1.
What is the InChIKey of 1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?
The InChIKey is HDKHTDZFYMPGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O7S/c1-20-32(21(2)41(3)40-20)33-27(26-18-25(48-4)10-11-29(26)39-33)19-31-34(43)28-17-24(9-12-30(28)49-31)38-36(45)37-23-7-5-22(6-8-23)35(44)42-13-15-50(46,47)16-14-42/h5-12,17-19,39,46-47H,13-16H2,1-4H3,(H2,37,38,45).
What are the key properties of 1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?
1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea has a molecular weight of 696.79 g/mol, XLogP of 6.66, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea is sourced from PubChem (CID 67028033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).