(E)-N-[4-(3,5-dichloroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide

C21H14Cl2N4OS — CID 155554931

IUPAC(E)-N-[4-(3,5-dichloroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cc2ncnc(Nc3cc(Cl)cc(Cl)c3)c2s1
InChIInChI=1S/C21H14Cl2N4OS/c22-14-8-15(23)10-16(9-14)26-21-20-17(24-12-25-21)11-19(29-20)27-18(28)7-6-13-4-2-1-3-5-13/h1-12H,(H,27,28)(H,24,25,26)/b7-6+
InChIKeyRRUKOMKQRHJPQX-VOTSOKGWSA-N
MW441.34 g/mol
LogP6.39
Rot. Bonds5

About (E)-N-[4-(3,5-dichloroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide

(E)-N-[4-(3,5-dichloroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide (PubChem CID 155554931) has the molecular formula C21H14Cl2N4OS and a molecular weight of 441.34 g/mol. Its IUPAC name is (E)-N-[4-(3,5-dichloroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3,5-dichloroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
PubChem CID155554931
Molecular FormulaC21H14Cl2N4OS
Molecular Weight441.34 g/mol
Exact Mass440.03
IUPAC Name(E)-N-[4-(3,5-dichloroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cc2ncnc(Nc3cc(Cl)cc(Cl)c3)c2s1
InChIInChI=1S/C21H14Cl2N4OS/c22-14-8-15(23)10-16(9-14)26-21-20-17(24-12-25-21)11-19(29-20)27-18(28)7-6-13-4-2-1-3-5-13/h1-12H,(H,27,28)(H,24,25,26)/b7-6+
InChIKeyRRUKOMKQRHJPQX-VOTSOKGWSA-N
XLogP6.39
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.34
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pyridothieno[3,2-d]pyrimidine deriv. 74
CID 5328422
Thienopyrimidine deriv. 20
CID 6539997
Thienopyrimidine deriv. 27
CID 6540004
Thienopyrimidine deriv. 96
CID 6540029
N-(2-(2,6-Dichlorophenyl)thiazolo[5,4-c]pyridin-4-yl)cyclopropanecarboxamide
CID 56953110
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
CID 90655161
N-(3,5-dichlorophenyl)-2-[4-(2-phenylthiazol-4-yl)pyrimidin-2-yl]sulfanyl-acetamide
CID 2744814
1-[3-(4-Aminothieno[3,2-d]pyrimidin-6-yl)phenyl]-3-phenylurea
CID 44528605
N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]prop-2-enamide
CID 86302281
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 86302282
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(4,4-difluoropiperidin-1-yl)but-2-enamide
CID 86302308
2-chloro-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]acetamide
CID 90655159

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3,5-dichloroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-(3,5-dichloroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide (CID 155554931) is (E)-N-[4-(3,5-dichloroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3,5-dichloroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(3,5-dichloroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1cc2ncnc(Nc3cc(Cl)cc(Cl)c3)c2s1.
What is the InChIKey of (E)-N-[4-(3,5-dichloroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?
The InChIKey is RRUKOMKQRHJPQX-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H14Cl2N4OS/c22-14-8-15(23)10-16(9-14)26-21-20-17(24-12-25-21)11-19(29-20)27-18(28)7-6-13-4-2-1-3-5-13/h1-12H,(H,27,28)(H,24,25,26)/b7-6+.
What are the key properties of (E)-N-[4-(3,5-dichloroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide?
(E)-N-[4-(3,5-dichloroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide has a molecular weight of 441.34 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3,5-dichloroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 155554931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).