1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide

C27H35N5O2S — CID 154669712

IUPAC1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide
SMILESC=S=C(CNC(=O)c1ccn(C(C)(C)C)c1)N/C(C)=N/C(=C\C)c1ccc2c(c1)CC(=O)N(C)C2
InChIInChI=1S/C27H35N5O2S/c1-8-23(19-9-10-20-16-31(6)25(33)14-22(20)13-19)29-18(2)30-24(35-7)15-28-26(34)21-11-12-32(17-21)27(3,4)5/h8-13,17H,7,14-16H2,1-6H3,(H,28,34)(H,29,30)/b23-8-
InChIKeyUJMXYQRCWWAHBT-NYAPKIOYSA-N
MW493.68 g/mol
LogP3.85
Rot. Bonds5

About 1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide

1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide (PubChem CID 154669712) has the molecular formula C27H35N5O2S and a molecular weight of 493.68 g/mol. Its IUPAC name is 1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide
PubChem CID154669712
Molecular FormulaC27H35N5O2S
Molecular Weight493.68 g/mol
Exact Mass493.25
IUPAC Name1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide
SMILESC=S=C(CNC(=O)c1ccn(C(C)(C)C)c1)N/C(C)=N/C(=C\C)c1ccc2c(c1)CC(=O)N(C)C2
InChIInChI=1S/C27H35N5O2S/c1-8-23(19-9-10-20-16-31(6)25(33)14-22(20)13-19)29-18(2)30-24(35-7)15-28-26(34)21-11-12-32(17-21)27(3,4)5/h8-13,17H,7,14-16H2,1-6H3,(H,28,34)(H,29,30)/b23-8-
InChIKeyUJMXYQRCWWAHBT-NYAPKIOYSA-N
XLogP3.85
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide (CID 154669712) is 1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide is C=S=C(CNC(=O)c1ccn(C(C)(C)C)c1)N/C(C)=N/C(=C\C)c1ccc2c(c1)CC(=O)N(C)C2.
What is the InChIKey of 1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide?
The InChIKey is UJMXYQRCWWAHBT-NYAPKIOYSA-N. The full InChI is InChI=1S/C27H35N5O2S/c1-8-23(19-9-10-20-16-31(6)25(33)14-22(20)13-19)29-18(2)30-24(35-7)15-28-26(34)21-11-12-32(17-21)27(3,4)5/h8-13,17H,7,14-16H2,1-6H3,(H,28,34)(H,29,30)/b23-8-.
What are the key properties of 1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide?
1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide has a molecular weight of 493.68 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[2-(methylidene-λ4-sulfanylidene)-2-[[C-methyl-N-[(Z)-1-(2-methyl-3-oxo-1,4-dihydroisoquinolin-6-yl)prop-1-enyl]carbonimidoyl]amino]ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 154669712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).