N-ethyl-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine

C17H19N3S2 — CID 2459648

IUPACN-ethyl-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCNc1nc(CSc2ccccc2)nc2sc(C)c(C)c12
InChIInChI=1S/C17H19N3S2/c1-4-18-16-15-11(2)12(3)22-17(15)20-14(19-16)10-21-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,18,19,20)
InChIKeyYXKFUEXBSOOYDZ-UHFFFAOYSA-N
MW329.49 g/mol
LogP5.03
Rot. Bonds5

About N-ethyl-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine

N-ethyl-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 2459648) has the molecular formula C17H19N3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is N-ethyl-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID2459648
Molecular FormulaC17H19N3S2
Molecular Weight329.49 g/mol
Exact Mass329.10
IUPAC NameN-ethyl-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCNc1nc(CSc2ccccc2)nc2sc(C)c(C)c12
InChIInChI=1S/C17H19N3S2/c1-4-18-16-15-11(2)12(3)22-17(15)20-14(19-16)10-21-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,18,19,20)
InChIKeyYXKFUEXBSOOYDZ-UHFFFAOYSA-N
XLogP5.03
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-ethyl-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 2459648) is N-ethyl-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-ethyl-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine is CCNc1nc(CSc2ccccc2)nc2sc(C)c(C)c12.
What is the InChIKey of N-ethyl-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is YXKFUEXBSOOYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S2/c1-4-18-16-15-11(2)12(3)22-17(15)20-14(19-16)10-21-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,18,19,20).
What are the key properties of N-ethyl-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine?
N-ethyl-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 329.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 2459648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).