(E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal

C20H23N5O2S — CID 135259093

IUPAC(E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal
SMILESCC(/C=C(\C=O)Nc1ncnc2sccc12)=C1\C(=O)NC2(CCCCC2)N1C
InChIInChI=1S/C20H23N5O2S/c1-13(16-18(27)24-20(25(16)2)7-4-3-5-8-20)10-14(11-26)23-17-15-6-9-28-19(15)22-12-21-17/h6,9-12H,3-5,7-8H2,1-2H3,(H,24,27)(H,21,22,23)/b14-10+,16-13-
InChIKeyBDICBPKXIFSPIW-RGAGSJCWSA-N
MW397.50 g/mol
LogP3.18
Rot. Bonds4

About (E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal

(E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal (PubChem CID 135259093) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is (E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal.

Molecular Properties

Compound Name(E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal
PubChem CID135259093
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name(E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal
SMILESCC(/C=C(\C=O)Nc1ncnc2sccc12)=C1\C(=O)NC2(CCCCC2)N1C
InChIInChI=1S/C20H23N5O2S/c1-13(16-18(27)24-20(25(16)2)7-4-3-5-8-20)10-14(11-26)23-17-15-6-9-28-19(15)22-12-21-17/h6,9-12H,3-5,7-8H2,1-2H3,(H,24,27)(H,21,22,23)/b14-10+,16-13-
InChIKeyBDICBPKXIFSPIW-RGAGSJCWSA-N
XLogP3.18
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal?
The IUPAC name of (E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal (CID 135259093) is (E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal.
What is the SMILES notation for (E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal?
The canonical SMILES for (E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal is CC(/C=C(\C=O)Nc1ncnc2sccc12)=C1\C(=O)NC2(CCCCC2)N1C.
What is the InChIKey of (E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal?
The InChIKey is BDICBPKXIFSPIW-RGAGSJCWSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-13(16-18(27)24-20(25(16)2)7-4-3-5-8-20)10-14(11-26)23-17-15-6-9-28-19(15)22-12-21-17/h6,9-12H,3-5,7-8H2,1-2H3,(H,24,27)(H,21,22,23)/b14-10+,16-13-.
What are the key properties of (E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal?
(E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal has a molecular weight of 397.50 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-(4-methyl-2-oxo-1,4-diazaspiro[4.5]decan-3-ylidene)-2-(thieno[2,3-d]pyrimidin-4-ylamino)pent-2-enal is sourced from PubChem (CID 135259093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).