4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(oxetan-3-ylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine

C19H16Cl2N4O2S — CID 129039673

IUPAC4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(oxetan-3-ylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine
SMILESC=C(NC1COC1)c1cc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc2s1
InChIInChI=1S/C19H16Cl2N4O2S/c1-8(23-9-6-26-7-9)14-4-11-16(24-19(22)25-18(11)28-14)15-10-2-3-27-17(10)13(21)5-12(15)20/h4-5,9,23H,1-3,6-7H2,(H2,22,24,25)
InChIKeyLHCHCXDJZKXYOE-UHFFFAOYSA-N
MW435.34 g/mol
LogP4.14
Rot. Bonds4

About 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(oxetan-3-ylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine

4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(oxetan-3-ylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine (PubChem CID 129039673) has the molecular formula C19H16Cl2N4O2S and a molecular weight of 435.34 g/mol. Its IUPAC name is 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(oxetan-3-ylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(oxetan-3-ylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine
PubChem CID129039673
Molecular FormulaC19H16Cl2N4O2S
Molecular Weight435.34 g/mol
Exact Mass434.04
IUPAC Name4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(oxetan-3-ylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine
SMILESC=C(NC1COC1)c1cc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc2s1
InChIInChI=1S/C19H16Cl2N4O2S/c1-8(23-9-6-26-7-9)14-4-11-16(24-19(22)25-18(11)28-14)15-10-2-3-27-17(10)13(21)5-12(15)20/h4-5,9,23H,1-3,6-7H2,(H2,22,24,25)
InChIKeyLHCHCXDJZKXYOE-UHFFFAOYSA-N
XLogP4.14
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(oxetan-3-ylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(oxetan-3-ylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine (CID 129039673) is 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(oxetan-3-ylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(oxetan-3-ylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(oxetan-3-ylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine is C=C(NC1COC1)c1cc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(N)nc2s1.
What is the InChIKey of 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(oxetan-3-ylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine?
The InChIKey is LHCHCXDJZKXYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O2S/c1-8(23-9-6-26-7-9)14-4-11-16(24-19(22)25-18(11)28-14)15-10-2-3-27-17(10)13(21)5-12(15)20/h4-5,9,23H,1-3,6-7H2,(H2,22,24,25).
What are the key properties of 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(oxetan-3-ylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine?
4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(oxetan-3-ylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine has a molecular weight of 435.34 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-6-[1-(oxetan-3-ylamino)ethenyl]thieno[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 129039673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).