deuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide

C42H52N6O2S2-2 — CID 157294057

IUPACdeuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide
SMILESCc1cc2ccsc2n1CCN1CCOCC1.Cc1ccc(C#N)cc1.[2H-].[3H-].[H]/N=C(\c1ccc(C)cc1)c1cc2cc(C)n(CCN3CCOCC3)c2s1
InChIInChI=1S/C21H25N3OS.C13H18N2OS.C8H7N.2H/c1-15-3-5-17(6-4-15)20(22)19-14-18-13-16(2)24(21(18)26-19)8-7-23-9-11-25-12-10-23;1-11-10-12-2-9-17-13(12)15(11)4-3-14-5-7-16-8-6-14;1-7-2-4-8(6-9)5-3-7;;/h3-6,13-14,22H,7-12H2,1-2H3;2,9-10H,3-8H2,1H3;2-5H,1H3;;/q;;;2*-1/b22-20+;;;;/i;;;1+2;1+1
InChIKeyBBDBMAPMMNNRDP-HACPMKRVSA-N
MW740.07 g/mol
LogP8.50
Rot. Bonds8

About deuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide

deuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide (PubChem CID 157294057) has the molecular formula C42H52N6O2S2-2 and a molecular weight of 740.07 g/mol. Its IUPAC name is deuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide.

Molecular Properties

Compound Namedeuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide
PubChem CID157294057
Molecular FormulaC42H52N6O2S2-2
Molecular Weight740.07 g/mol
Exact Mass739.37
IUPAC Namedeuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide
SMILESCc1cc2ccsc2n1CCN1CCOCC1.Cc1ccc(C#N)cc1.[2H-].[3H-].[H]/N=C(\c1ccc(C)cc1)c1cc2cc(C)n(CCN3CCOCC3)c2s1
InChIInChI=1S/C21H25N3OS.C13H18N2OS.C8H7N.2H/c1-15-3-5-17(6-4-15)20(22)19-14-18-13-16(2)24(21(18)26-19)8-7-23-9-11-25-12-10-23;1-11-10-12-2-9-17-13(12)15(11)4-3-14-5-7-16-8-6-14;1-7-2-4-8(6-9)5-3-7;;/h3-6,13-14,22H,7-12H2,1-2H3;2,9-10H,3-8H2,1H3;2-5H,1H3;;/q;;;2*-1/b22-20+;;;;/i;;;1+2;1+1
InChIKeyBBDBMAPMMNNRDP-HACPMKRVSA-N
XLogP8.50
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.07
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze deuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide with MolForge

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Frequently Asked Questions

What is the IUPAC name of deuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide?
The IUPAC name of deuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide (CID 157294057) is deuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide.
What is the SMILES notation for deuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide?
The canonical SMILES for deuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide is Cc1cc2ccsc2n1CCN1CCOCC1.Cc1ccc(C#N)cc1.[2H-].[3H-].[H]/N=C(\c1ccc(C)cc1)c1cc2cc(C)n(CCN3CCOCC3)c2s1.
What is the InChIKey of deuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide?
The InChIKey is BBDBMAPMMNNRDP-HACPMKRVSA-N. The full InChI is InChI=1S/C21H25N3OS.C13H18N2OS.C8H7N.2H/c1-15-3-5-17(6-4-15)20(22)19-14-18-13-16(2)24(21(18)26-19)8-7-23-9-11-25-12-10-23;1-11-10-12-2-9-17-13(12)15(11)4-3-14-5-7-16-8-6-14;1-7-2-4-8(6-9)5-3-7;;/h3-6,13-14,22H,7-12H2,1-2H3;2,9-10H,3-8H2,1H3;2-5H,1H3;;/q;;;2*-1/b22-20+;;;;/i;;;1+2;1+1.
What are the key properties of deuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide?
deuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide has a molecular weight of 740.07 g/mol, XLogP of 8.50, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for deuteride;4-methylbenzonitrile;[5-methyl-6-(2-morpholin-4-ylethyl)thieno[2,3-b]pyrrol-2-yl]-(4-methylphenyl)methanimine;4-[2-(5-methylthieno[2,3-b]pyrrol-6-yl)ethyl]morpholine;tritide is sourced from PubChem (CID 157294057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).