4-(3-chloro-4-fluorophenoxy)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C17H14ClFN2OS — CID 2942803

IUPAC4-(3-chloro-4-fluorophenoxy)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(Oc2ccc(F)c(Cl)c2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H14ClFN2OS/c1-9-20-16(22-10-6-7-13(19)12(18)8-10)15-11-4-2-3-5-14(11)23-17(15)21-9/h6-8H,2-5H2,1H3
InChIKeyUFYIXTLSAVTPQN-UHFFFAOYSA-N
MW348.83 g/mol
LogP5.46
Rot. Bonds2

About 4-(3-chloro-4-fluorophenoxy)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-(3-chloro-4-fluorophenoxy)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 2942803) has the molecular formula C17H14ClFN2OS and a molecular weight of 348.83 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenoxy)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenoxy)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID2942803
Molecular FormulaC17H14ClFN2OS
Molecular Weight348.83 g/mol
Exact Mass348.05
IUPAC Name4-(3-chloro-4-fluorophenoxy)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nc(Oc2ccc(F)c(Cl)c2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H14ClFN2OS/c1-9-20-16(22-10-6-7-13(19)12(18)8-10)15-11-4-2-3-5-14(11)23-17(15)21-9/h6-8H,2-5H2,1H3
InChIKeyUFYIXTLSAVTPQN-UHFFFAOYSA-N
XLogP5.46
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenoxy)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(3-chloro-4-fluorophenoxy)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 2942803) is 4-(3-chloro-4-fluorophenoxy)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenoxy)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(3-chloro-4-fluorophenoxy)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1nc(Oc2ccc(F)c(Cl)c2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 4-(3-chloro-4-fluorophenoxy)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is UFYIXTLSAVTPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2OS/c1-9-20-16(22-10-6-7-13(19)12(18)8-10)15-11-4-2-3-5-14(11)23-17(15)21-9/h6-8H,2-5H2,1H3.
What are the key properties of 4-(3-chloro-4-fluorophenoxy)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(3-chloro-4-fluorophenoxy)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 348.83 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenoxy)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 2942803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).