2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide

C26H33N3O2S — CID 137071470

IUPAC2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide
SMILESCCc1cc(C(C)=NNC(=S)C(CC)CC2=CCc3c(C)cn(C)c3C=C2)c(O)cc1O
InChIInChI=1S/C26H33N3O2S/c1-6-19-13-22(25(31)14-24(19)30)17(4)27-28-26(32)20(7-2)12-18-8-10-21-16(3)15-29(5)23(21)11-9-18/h8-9,11,13-15,20,30-31H,6-7,10,12H2,1-5H3,(H,28,32)
InChIKeyYWKGHGNUYAHFTJ-UHFFFAOYSA-N
MW451.64 g/mol
LogP5.56
Rot. Bonds7

About 2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide

2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide (PubChem CID 137071470) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide.

Molecular Properties

Compound Name2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide
PubChem CID137071470
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide
SMILESCCc1cc(C(C)=NNC(=S)C(CC)CC2=CCc3c(C)cn(C)c3C=C2)c(O)cc1O
InChIInChI=1S/C26H33N3O2S/c1-6-19-13-22(25(31)14-24(19)30)17(4)27-28-26(32)20(7-2)12-18-8-10-21-16(3)15-29(5)23(21)11-9-18/h8-9,11,13-15,20,30-31H,6-7,10,12H2,1-5H3,(H,28,32)
InChIKeyYWKGHGNUYAHFTJ-UHFFFAOYSA-N
XLogP5.56
TPSA69.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide?
The IUPAC name of 2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide (CID 137071470) is 2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide.
What is the SMILES notation for 2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide?
The canonical SMILES for 2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide is CCc1cc(C(C)=NNC(=S)C(CC)CC2=CCc3c(C)cn(C)c3C=C2)c(O)cc1O.
What is the InChIKey of 2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide?
The InChIKey is YWKGHGNUYAHFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-6-19-13-22(25(31)14-24(19)30)17(4)27-28-26(32)20(7-2)12-18-8-10-21-16(3)15-29(5)23(21)11-9-18/h8-9,11,13-15,20,30-31H,6-7,10,12H2,1-5H3,(H,28,32).
What are the key properties of 2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide?
2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide has a molecular weight of 451.64 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide is sourced from PubChem (CID 137071470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).