ethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol

C34H44N6O2S — CID 164871608

IUPACethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol
SMILESCC.CN(Cc1cc2nccc(-c3cc(C#N)cc4c3NCCC4)c2s1)/N=C\C(=C/C=O)C1(C)CC1.OCC1CCCN1
InChIInChI=1S/C27H27N5OS.C5H11NO.C2H6/c1-27(7-8-27)20(6-11-33)16-31-32(2)17-21-14-24-26(34-21)22(5-10-29-24)23-13-18(15-28)12-19-4-3-9-30-25(19)23;7-4-5-2-1-3-6-5;1-2/h5-6,10-14,16,30H,3-4,7-9,17H2,1-2H3;5-7H,1-4H2;1-2H3/b20-6+,31-16-;;
InChIKeyOTAAETGKCPYNDV-SULQIKDDSA-N
MW600.83 g/mol
LogP6.29
Rot. Bonds8

About ethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol

ethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol (PubChem CID 164871608) has the molecular formula C34H44N6O2S and a molecular weight of 600.83 g/mol. Its IUPAC name is ethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol.

Molecular Properties

Compound Nameethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol
PubChem CID164871608
Molecular FormulaC34H44N6O2S
Molecular Weight600.83 g/mol
Exact Mass600.32
IUPAC Nameethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol
SMILESCC.CN(Cc1cc2nccc(-c3cc(C#N)cc4c3NCCC4)c2s1)/N=C\C(=C/C=O)C1(C)CC1.OCC1CCCN1
InChIInChI=1S/C27H27N5OS.C5H11NO.C2H6/c1-27(7-8-27)20(6-11-33)16-31-32(2)17-21-14-24-26(34-21)22(5-10-29-24)23-13-18(15-28)12-19-4-3-9-30-25(19)23;7-4-5-2-1-3-6-5;1-2/h5-6,10-14,16,30H,3-4,7-9,17H2,1-2H3;5-7H,1-4H2;1-2H3/b20-6+,31-16-;;
InChIKeyOTAAETGKCPYNDV-SULQIKDDSA-N
XLogP6.29
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.83
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol with MolForge

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Related Compounds

ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol
CID 164871494
1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[(2,6-dioxopiperidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 170429109
1,1-dimethylcyclopropane;ethane;[(2S)-pyrrolidin-2-yl]methanol
CID 142267909
3-[[7-(6-chloro-1,2,3,4-tetrahydroquinolin-8-yl)thieno[3,2-b]pyridin-2-yl]methyl]-1-(3,3-difluorocyclobutyl)pyrimidine-2,4-dione
CID 164871510
8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 170429429
5-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-[(3S,5R)-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzoxazine-7-carbonitrile;formic acid
CID 175805715
2-[methyl(pyrrolidin-2-ylmethyl)amino]pyridine-4-carbonitrile
CID 71641983
2-[methyl(pyrrolidin-2-ylmethyl)amino]pyridine-4-carbonitrile;hydrochloride
CID 71641982
tert-butyl (2R,4S)-4-[(1aS,7bR)-6-cyano-4-[2-[[4-(1-methylcyclopropyl)-6-oxopyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 171575215
tert-butyl (2R,4S)-4-[7-cyano-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 170428897
3-[[7-[6-chloro-1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;formic acid
CID 175805543
[7-[2-[[(2R)-azetidin-2-yl]methoxy]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methanol
CID 138609796

Frequently Asked Questions

What is the IUPAC name of ethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol?
The IUPAC name of ethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol (CID 164871608) is ethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol.
What is the SMILES notation for ethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol?
The canonical SMILES for ethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol is CC.CN(Cc1cc2nccc(-c3cc(C#N)cc4c3NCCC4)c2s1)/N=C\C(=C/C=O)C1(C)CC1.OCC1CCCN1.
What is the InChIKey of ethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol?
The InChIKey is OTAAETGKCPYNDV-SULQIKDDSA-N. The full InChI is InChI=1S/C27H27N5OS.C5H11NO.C2H6/c1-27(7-8-27)20(6-11-33)16-31-32(2)17-21-14-24-26(34-21)22(5-10-29-24)23-13-18(15-28)12-19-4-3-9-30-25(19)23;7-4-5-2-1-3-6-5;1-2/h5-6,10-14,16,30H,3-4,7-9,17H2,1-2H3;5-7H,1-4H2;1-2H3/b20-6+,31-16-;;.
What are the key properties of ethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol?
ethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol has a molecular weight of 600.83 g/mol, XLogP of 6.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-[2-[[methyl-[(Z)-[(Z)-2-(1-methylcyclopropyl)-4-oxobut-2-enylidene]amino]amino]methyl]thieno[3,2-b]pyridin-7-yl]-1,2,3,4-tetrahydroquinoline-6-carbonitrile;pyrrolidin-2-ylmethanol is sourced from PubChem (CID 164871608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).