1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone

C15H12Cl2N4OS — CID 59647364

IUPAC1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCNc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(C)=O)sc2n1
InChIInChI=1S/C15H12Cl2N4OS/c1-6(22)13-11(18)10-12(7-3-4-8(16)9(17)5-7)20-15(19-2)21-14(10)23-13/h3-5H,18H2,1-2H3,(H,19,20,21)
InChIKeyRMBPTEDDNNNSIV-UHFFFAOYSA-N
MW367.26 g/mol
LogP4.49
Rot. Bonds3

About 1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone

1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 59647364) has the molecular formula C15H12Cl2N4OS and a molecular weight of 367.26 g/mol. Its IUPAC name is 1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID59647364
Molecular FormulaC15H12Cl2N4OS
Molecular Weight367.26 g/mol
Exact Mass366.01
IUPAC Name1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCNc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(C)=O)sc2n1
InChIInChI=1S/C15H12Cl2N4OS/c1-6(22)13-11(18)10-12(7-3-4-8(16)9(17)5-7)20-15(19-2)21-14(10)23-13/h3-5H,18H2,1-2H3,(H,19,20,21)
InChIKeyRMBPTEDDNNNSIV-UHFFFAOYSA-N
XLogP4.49
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 59647364) is 1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone is CNc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(C)=O)sc2n1.
What is the InChIKey of 1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is RMBPTEDDNNNSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4OS/c1-6(22)13-11(18)10-12(7-3-4-8(16)9(17)5-7)20-15(19-2)21-14(10)23-13/h3-5H,18H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone?
1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 367.26 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 59647364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).