N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine

C20H19N3O2S2 — CID 8901368

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2csc3ncnc(NCCSCc4ccco4)c23)cc1
InChIInChI=1S/C20H19N3O2S2/c1-24-15-6-4-14(5-7-15)17-12-27-20-18(17)19(22-13-23-20)21-8-10-26-11-16-3-2-9-25-16/h2-7,9,12-13H,8,10-11H2,1H3,(H,21,22,23)
InChIKeySFPHDSPKSARZAA-UHFFFAOYSA-N
MW397.53 g/mol
LogP5.31
Rot. Bonds8

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 8901368) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID8901368
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2csc3ncnc(NCCSCc4ccco4)c23)cc1
InChIInChI=1S/C20H19N3O2S2/c1-24-15-6-4-14(5-7-15)17-12-27-20-18(17)19(22-13-23-20)21-8-10-26-11-16-3-2-9-25-16/h2-7,9,12-13H,8,10-11H2,1H3,(H,21,22,23)
InChIKeySFPHDSPKSARZAA-UHFFFAOYSA-N
XLogP5.31
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 8901368) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine is COc1ccc(-c2csc3ncnc(NCCSCc4ccco4)c23)cc1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is SFPHDSPKSARZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-24-15-6-4-14(5-7-15)17-12-27-20-18(17)19(22-13-23-20)21-8-10-26-11-16-3-2-9-25-16/h2-7,9,12-13H,8,10-11H2,1H3,(H,21,22,23).
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 397.53 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 8901368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).