2-methyl-4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C17H16N2OS — CID 704006

IUPAC2-methyl-4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(Oc2ccccc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H16N2OS/c1-11-18-16(20-12-7-3-2-4-8-12)15-13-9-5-6-10-14(13)21-17(15)19-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyDUXQJWOPSLEHLZ-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.67
Rot. Bonds2

About 2-methyl-4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2-methyl-4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 704006) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-methyl-4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID704006
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name2-methyl-4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(Oc2ccccc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H16N2OS/c1-11-18-16(20-12-7-3-2-4-8-12)15-13-9-5-6-10-14(13)21-17(15)19-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyDUXQJWOPSLEHLZ-UHFFFAOYSA-N
XLogP4.67
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-methyl-4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 704006) is 2-methyl-4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-methyl-4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-methyl-4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1nc(Oc2ccccc2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-methyl-4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is DUXQJWOPSLEHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-11-18-16(20-12-7-3-2-4-8-12)15-13-9-5-6-10-14(13)21-17(15)19-11/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of 2-methyl-4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-methyl-4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 296.39 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 704006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).