2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide

C23H19N5O2S — CID 163431850

IUPAC2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
SMILES[H]/N=C/C(=C)c1ccc(Nc2nc(-c3cccc(OCC(N)=O)c3)nc3ccsc23)cc1
InChIInChI=1S/C23H19N5O2S/c1-14(12-24)15-5-7-17(8-6-15)26-23-21-19(9-10-31-21)27-22(28-23)16-3-2-4-18(11-16)30-13-20(25)29/h2-12,24H,1,13H2,(H2,25,29)(H,26,27,28)/b24-12+
InChIKeyARELTBKXURZYNO-WYMPLXKRSA-N
MW429.51 g/mol
LogP4.63
Rot. Bonds8

About 2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide

2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide (PubChem CID 163431850) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
PubChem CID163431850
Molecular FormulaC23H19N5O2S
Molecular Weight429.51 g/mol
Exact Mass429.13
IUPAC Name2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
SMILES[H]/N=C/C(=C)c1ccc(Nc2nc(-c3cccc(OCC(N)=O)c3)nc3ccsc23)cc1
InChIInChI=1S/C23H19N5O2S/c1-14(12-24)15-5-7-17(8-6-15)26-23-21-19(9-10-31-21)27-22(28-23)16-3-2-4-18(11-16)30-13-20(25)29/h2-12,24H,1,13H2,(H2,25,29)(H,26,27,28)/b24-12+
InChIKeyARELTBKXURZYNO-WYMPLXKRSA-N
XLogP4.63
TPSA113.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 151789083
N-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]pyridine-4-carboxamide
CID 145220324
N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
CID 138592795
N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
CID 155883620
2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-pentan-3-ylacetamide
CID 142464799
2-[3-[4-[4-(1-amino-3-iminoprop-1-en-2-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
CID 145220340
2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide
CID 145220390
2-[3-[6-acetyl-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide
CID 145220357
2-[3-[4-[(2,4-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)amino]quinazolin-2-yl]phenoxy]acetamide
CID 123659972
2-[3-[6-acetyl-4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-tert-butylacetamide
CID 145220387
2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5-(cyclobutylmethyl)-6-ethylpyrimidin-2-yl]phenoxy]-N-butan-2-ylacetamide
CID 145220296
2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-6-(2-methylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-pentan-3-ylacetamide
CID 145220401

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide?
The IUPAC name of 2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide (CID 163431850) is 2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide is [H]/N=C/C(=C)c1ccc(Nc2nc(-c3cccc(OCC(N)=O)c3)nc3ccsc23)cc1.
What is the InChIKey of 2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide?
The InChIKey is ARELTBKXURZYNO-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H19N5O2S/c1-14(12-24)15-5-7-17(8-6-15)26-23-21-19(9-10-31-21)27-22(28-23)16-3-2-4-18(11-16)30-13-20(25)29/h2-12,24H,1,13H2,(H2,25,29)(H,26,27,28)/b24-12+.
What are the key properties of 2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide?
2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide has a molecular weight of 429.51 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 163431850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).