N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide

C15H10ClFN4OS — CID 86302281

IUPACN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C15H10ClFN4OS/c1-2-12(22)21-13-6-9-14(18-7-19-15(9)23-13)20-8-3-4-11(17)10(16)5-8/h2-7H,1H2,(H,21,22)(H,18,19,20)
InChIKeyCQZRHVILVDPGCV-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.35
Rot. Bonds4

About N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 86302281) has the molecular formula C15H10ClFN4OS and a molecular weight of 348.79 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID86302281
Molecular FormulaC15H10ClFN4OS
Molecular Weight348.79 g/mol
Exact Mass348.02
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C15H10ClFN4OS/c1-2-12(22)21-13-6-9-14(18-7-19-15(9)23-13)20-8-3-4-11(17)10(16)5-8/h2-7H,1H2,(H,21,22)(H,18,19,20)
InChIKeyCQZRHVILVDPGCV-UHFFFAOYSA-N
XLogP4.35
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

Thienopyrimidine deriv. 20
CID 6539997
Thienopyrimidine deriv. 27
CID 6540004
Thienopyrimidine deriv. 96
CID 6540029
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(6-oxo-2-azabicyclo[2.2.2]octan-2-yl)but-2-enamide
CID 90655145
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
CID 90655161
N-(3-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2466324
N-phenyl-2-thiopheno[3,2-e]pyrimidin-4-ylthioacetamide
CID 4148380
N-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2448678
5-(3-Chlorophenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54580946
6-bromo-N-(3-chloro-4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 118734112
(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one
CID 25195479
N-(3-Chloro-4-fluorophenyl)-7-{(2E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
CID 25221099

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide (CID 86302281) is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide?
The InChIKey is CQZRHVILVDPGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN4OS/c1-2-12(22)21-13-6-9-14(18-7-19-15(9)23-13)20-8-3-4-11(17)10(16)5-8/h2-7H,1H2,(H,21,22)(H,18,19,20).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 348.79 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide is sourced from PubChem (CID 86302281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).