[(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium

C20H29N6OS+ — CID 163514167

IUPAC[(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium
SMILESCC(C)(C)Nc1cc(NCCN2CCCC2=O)c2sc(/C(N)=C/C=[NH2+])cc2n1
InChIInChI=1S/C20H28N6OS/c1-20(2,3)25-17-12-14(23-8-10-26-9-4-5-18(26)27)19-15(24-17)11-16(28-19)13(22)6-7-21/h6-7,11-12,21H,4-5,8-10,22H2,1-3H3,(H2,23,24,25)/p+1/b13-6-,21-7?
InChIKeyDFGXLSRFTZGWSU-ZCCKULOZSA-O
MW401.56 g/mol
LogP1.67
Rot. Bonds7

About [(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium

[(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium (PubChem CID 163514167) has the molecular formula C20H29N6OS+ and a molecular weight of 401.56 g/mol. Its IUPAC name is [(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium.

Molecular Properties

Compound Name[(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium
PubChem CID163514167
Molecular FormulaC20H29N6OS+
Molecular Weight401.56 g/mol
Exact Mass401.21
IUPAC Name[(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium
SMILESCC(C)(C)Nc1cc(NCCN2CCCC2=O)c2sc(/C(N)=C/C=[NH2+])cc2n1
InChIInChI=1S/C20H28N6OS/c1-20(2,3)25-17-12-14(23-8-10-26-9-4-5-18(26)27)19-15(24-17)11-16(28-19)13(22)6-7-21/h6-7,11-12,21H,4-5,8-10,22H2,1-3H3,(H2,23,24,25)/p+1/b13-6-,21-7?
InChIKeyDFGXLSRFTZGWSU-ZCCKULOZSA-O
XLogP1.67
TPSA108.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium with MolForge

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Related Compounds

2-[3-(2-oxopyrrolidin-1-yl)propylamino]quinoline-4-carboxamide
CID 117089388
1-[3-[[6-methyl-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117080518
1-[2-(tert-butylamino)ethyl]azepan-2-one
CID 61387620
1-[2-[(6-fluoro-2-methylquinolin-4-yl)amino]ethyl]piperidin-2-one
CID 131940721
1-[2-[(6-chloro-4-methylquinolin-2-yl)amino]ethyl]piperidin-2-one
CID 131907640
1-[2-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethyl]piperidin-2-one
CID 131945132
1-[2-[[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]amino]ethyl]pyrrolidin-2-one;dihydrochloride
CID 154902473
1-[2-[(3,6-dimethylpyrazin-2-yl)amino]ethyl]piperidin-2-one
CID 131894861
(Z)-4,5-dioxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pent-2-enamide
CID 145315268
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(2-oxopiperidin-1-yl)ethyl]urea
CID 46994666
1-[2-(ethylamino)ethyl]piperidin-2-one
CID 61387338
N-(5-amino-2-methylphenyl)-3-(2-oxopyrrolidin-1-yl)propanamide
CID 16794289

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium?
The IUPAC name of [(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium (CID 163514167) is [(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium.
What is the SMILES notation for [(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium?
The canonical SMILES for [(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium is CC(C)(C)Nc1cc(NCCN2CCCC2=O)c2sc(/C(N)=C/C=[NH2+])cc2n1.
What is the InChIKey of [(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium?
The InChIKey is DFGXLSRFTZGWSU-ZCCKULOZSA-O. The full InChI is InChI=1S/C20H28N6OS/c1-20(2,3)25-17-12-14(23-8-10-26-9-4-5-18(26)27)19-15(24-17)11-16(28-19)13(22)6-7-21/h6-7,11-12,21H,4-5,8-10,22H2,1-3H3,(H2,23,24,25)/p+1/b13-6-,21-7?.
What are the key properties of [(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium?
[(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium has a molecular weight of 401.56 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-3-[5-(tert-butylamino)-7-[2-(2-oxopyrrolidin-1-yl)ethylamino]thieno[3,2-b]pyridin-2-yl]prop-2-enylidene]azanium is sourced from PubChem (CID 163514167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).