(13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

C27H25N5O3S — CID 19580507

IUPAC(13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
SMILESCCn1ccc(/C=c2/sc3n(c2=O)C2c4ccccc4OC(C)(N=3)C2C(=O)Nc2ccccc2C)n1
InChIInChI=1S/C27H25N5O3S/c1-4-31-14-13-17(30-31)15-21-25(34)32-23-18-10-6-8-12-20(18)35-27(3,29-26(32)36-21)22(23)24(33)28-19-11-7-5-9-16(19)2/h5-15,22-23H,4H2,1-3H3,(H,28,33)/b21-15+
InChIKeyQWCQXKFCBOZEKJ-RCCKNPSSSA-N
MW499.60 g/mol
LogP2.85
Rot. Bonds4

About (13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

(13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (PubChem CID 19580507) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is (13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.

Molecular Properties

Compound Name(13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
PubChem CID19580507
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name(13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
SMILESCCn1ccc(/C=c2/sc3n(c2=O)C2c4ccccc4OC(C)(N=3)C2C(=O)Nc2ccccc2C)n1
InChIInChI=1S/C27H25N5O3S/c1-4-31-14-13-17(30-31)15-21-25(34)32-23-18-10-6-8-12-20(18)35-27(3,29-26(32)36-21)22(23)24(33)28-19-11-7-5-9-16(19)2/h5-15,22-23H,4H2,1-3H3,(H,28,33)/b21-15+
InChIKeyQWCQXKFCBOZEKJ-RCCKNPSSSA-N
XLogP2.85
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
The IUPAC name of (13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (CID 19580507) is (13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.
What is the SMILES notation for (13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
The canonical SMILES for (13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is CCn1ccc(/C=c2/sc3n(c2=O)C2c4ccccc4OC(C)(N=3)C2C(=O)Nc2ccccc2C)n1.
What is the InChIKey of (13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
The InChIKey is QWCQXKFCBOZEKJ-RCCKNPSSSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-4-31-14-13-17(30-31)15-21-25(34)32-23-18-10-6-8-12-20(18)35-27(3,29-26(32)36-21)22(23)24(33)28-19-11-7-5-9-16(19)2/h5-15,22-23H,4H2,1-3H3,(H,28,33)/b21-15+.
What are the key properties of (13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
(13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide has a molecular weight of 499.60 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-13-[(1-ethylpyrazol-3-yl)methylidene]-9-methyl-N-(2-methylphenyl)-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is sourced from PubChem (CID 19580507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).