cyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene

C27H33N5O2S — CID 166129463

IUPACcyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene
SMILESCC.CNc1ccc(OC)cc1.Cc1cnc2c(n1)Nc1c([nH]c3ccccc13)S2.O=CC1CC1
InChIInChI=1S/C13H10N4S.C8H11NO.C4H6O.C2H6/c1-7-6-14-13-11(15-7)17-10-8-4-2-3-5-9(8)16-12(10)18-13;1-9-7-3-5-8(10-2)6-4-7;5-3-4-1-2-4;1-2/h2-6,16H,1H3,(H,15,17);3-6,9H,1-2H3;3-4H,1-2H2;1-2H3
InChIKeyXJWVIZKHULRKNV-UHFFFAOYSA-N
MW491.66 g/mol
LogP6.83
Rot. Bonds3

About cyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene

cyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene (PubChem CID 166129463) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is cyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene.

Molecular Properties

Compound Namecyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene
PubChem CID166129463
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Namecyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene
SMILESCC.CNc1ccc(OC)cc1.Cc1cnc2c(n1)Nc1c([nH]c3ccccc13)S2.O=CC1CC1
InChIInChI=1S/C13H10N4S.C8H11NO.C4H6O.C2H6/c1-7-6-14-13-11(15-7)17-10-8-4-2-3-5-9(8)16-12(10)18-13;1-9-7-3-5-8(10-2)6-4-7;5-3-4-1-2-4;1-2/h2-6,16H,1H3,(H,15,17);3-6,9H,1-2H3;3-4H,1-2H2;1-2H3
InChIKeyXJWVIZKHULRKNV-UHFFFAOYSA-N
XLogP6.83
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze cyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene?
The IUPAC name of cyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene (CID 166129463) is cyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene.
What is the SMILES notation for cyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene?
The canonical SMILES for cyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene is CC.CNc1ccc(OC)cc1.Cc1cnc2c(n1)Nc1c([nH]c3ccccc13)S2.O=CC1CC1.
What is the InChIKey of cyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene?
The InChIKey is XJWVIZKHULRKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4S.C8H11NO.C4H6O.C2H6/c1-7-6-14-13-11(15-7)17-10-8-4-2-3-5-9(8)16-12(10)18-13;1-9-7-3-5-8(10-2)6-4-7;5-3-4-1-2-4;1-2/h2-6,16H,1H3,(H,15,17);3-6,9H,1-2H3;3-4H,1-2H2;1-2H3.
What are the key properties of cyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene?
cyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene has a molecular weight of 491.66 g/mol, XLogP of 6.83, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarbaldehyde;ethane;4-methoxy-N-methylaniline;6-methyl-2-thia-4,7,9,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,11,13,15-heptaene is sourced from PubChem (CID 166129463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).