3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one

C14H8ClN3O2S — CID 62188650

IUPAC3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1Cc1nc(Cl)c2ccsc2n1
InChIInChI=1S/C14H8ClN3O2S/c15-12-8-5-6-21-13(8)17-11(16-12)7-18-9-3-1-2-4-10(9)20-14(18)19/h1-6H,7H2
InChIKeyBHDPHBCKHUMKSP-UHFFFAOYSA-N
MW317.76 g/mol
LogP3.30
Rot. Bonds2

About 3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one

3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one (PubChem CID 62188650) has the molecular formula C14H8ClN3O2S and a molecular weight of 317.76 g/mol. Its IUPAC name is 3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one
PubChem CID62188650
Molecular FormulaC14H8ClN3O2S
Molecular Weight317.76 g/mol
Exact Mass317.00
IUPAC Name3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1Cc1nc(Cl)c2ccsc2n1
InChIInChI=1S/C14H8ClN3O2S/c15-12-8-5-6-21-13(8)17-11(16-12)7-18-9-3-1-2-4-10(9)20-14(18)19/h1-6H,7H2
InChIKeyBHDPHBCKHUMKSP-UHFFFAOYSA-N
XLogP3.30
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.76
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one (CID 62188650) is 3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1Cc1nc(Cl)c2ccsc2n1.
What is the InChIKey of 3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is BHDPHBCKHUMKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3O2S/c15-12-8-5-6-21-13(8)17-11(16-12)7-18-9-3-1-2-4-10(9)20-14(18)19/h1-6H,7H2.
What are the key properties of 3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one?
3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 317.76 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 62188650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).