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

C15H12ClN3OS — CID 59647334

IUPAC1-[4-(2-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCNc1nc(-c2ccccc2Cl)c2cc(C(C)=O)sc2n1
InChIInChI=1S/C15H12ClN3OS/c1-8(20)12-7-10-13(9-5-3-4-6-11(9)16)18-15(17-2)19-14(10)21-12/h3-7H,1-2H3,(H,17,18,19)
InChIKeyKECSCMUXIUTVMU-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.26
Rot. Bonds3

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

1-[4-(2-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 59647334) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID59647334
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name1-[4-(2-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCNc1nc(-c2ccccc2Cl)c2cc(C(C)=O)sc2n1
InChIInChI=1S/C15H12ClN3OS/c1-8(20)12-7-10-13(9-5-3-4-6-11(9)16)18-15(17-2)19-14(10)21-12/h3-7H,1-2H3,(H,17,18,19)
InChIKeyKECSCMUXIUTVMU-UHFFFAOYSA-N
XLogP4.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[4-(2-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 59647334) is 1-[4-(2-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[4-(2-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone is CNc1nc(-c2ccccc2Cl)c2cc(C(C)=O)sc2n1.
What is the InChIKey of 1-[4-(2-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is KECSCMUXIUTVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c1-8(20)12-7-10-13(9-5-3-4-6-11(9)16)18-15(17-2)19-14(10)21-12/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of 1-[4-(2-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone?
1-[4-(2-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 317.80 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 59647334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).