2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole

C18H15N3OS2 — CID 1177269

IUPAC2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole
SMILESCc1nc(Sc2nc3ccccc3o2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C18H15N3OS2/c1-10-19-16-15(11-6-2-5-9-14(11)23-16)17(20-10)24-18-21-12-7-3-4-8-13(12)22-18/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyUSMJBGUTUNHDRF-UHFFFAOYSA-N
MW353.47 g/mol
LogP5.17
Rot. Bonds2

About 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole

2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole (PubChem CID 1177269) has the molecular formula C18H15N3OS2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole
PubChem CID1177269
Molecular FormulaC18H15N3OS2
Molecular Weight353.47 g/mol
Exact Mass353.07
IUPAC Name2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole
SMILESCc1nc(Sc2nc3ccccc3o2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C18H15N3OS2/c1-10-19-16-15(11-6-2-5-9-14(11)23-16)17(20-10)24-18-21-12-7-3-4-8-13(12)22-18/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyUSMJBGUTUNHDRF-UHFFFAOYSA-N
XLogP5.17
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole (CID 1177269) is 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole is Cc1nc(Sc2nc3ccccc3o2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole?
The InChIKey is USMJBGUTUNHDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2/c1-10-19-16-15(11-6-2-5-9-14(11)23-16)17(20-10)24-18-21-12-7-3-4-8-13(12)22-18/h3-4,7-8H,2,5-6,9H2,1H3.
What are the key properties of 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole?
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole has a molecular weight of 353.47 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 1177269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).