N-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide

C28H36F2N4O2S — CID 123278712

IUPACN-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide
SMILESCCCc1cc(OCC)c(Nc2ncnc3sc4c(c23)CCC(CCC(=O)N(C)CC(F)F)C4)cc1C
InChIInChI=1S/C28H36F2N4O2S/c1-5-7-19-14-22(36-6-2)21(12-17(19)3)33-27-26-20-10-8-18(9-11-25(35)34(4)15-24(29)30)13-23(20)37-28(26)32-16-31-27/h12,14,16,18,24H,5-11,13,15H2,1-4H3,(H,31,32,33)
InChIKeyIJHXMFICTXBXJV-UHFFFAOYSA-N
MW530.69 g/mol
LogP6.70
Rot. Bonds11

About N-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide

N-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide (PubChem CID 123278712) has the molecular formula C28H36F2N4O2S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide
PubChem CID123278712
Molecular FormulaC28H36F2N4O2S
Molecular Weight530.69 g/mol
Exact Mass530.25
IUPAC NameN-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide
SMILESCCCc1cc(OCC)c(Nc2ncnc3sc4c(c23)CCC(CCC(=O)N(C)CC(F)F)C4)cc1C
InChIInChI=1S/C28H36F2N4O2S/c1-5-7-19-14-22(36-6-2)21(12-17(19)3)33-27-26-20-10-8-18(9-11-25(35)34(4)15-24(29)30)13-23(20)37-28(26)32-16-31-27/h12,14,16,18,24H,5-11,13,15H2,1-4H3,(H,31,32,33)
InChIKeyIJHXMFICTXBXJV-UHFFFAOYSA-N
XLogP6.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide?
The IUPAC name of N-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide (CID 123278712) is N-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide is CCCc1cc(OCC)c(Nc2ncnc3sc4c(c23)CCC(CCC(=O)N(C)CC(F)F)C4)cc1C.
What is the InChIKey of N-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide?
The InChIKey is IJHXMFICTXBXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O2S/c1-5-7-19-14-22(36-6-2)21(12-17(19)3)33-27-26-20-10-8-18(9-11-25(35)34(4)15-24(29)30)13-23(20)37-28(26)32-16-31-27/h12,14,16,18,24H,5-11,13,15H2,1-4H3,(H,31,32,33).
What are the key properties of N-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide?
N-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide has a molecular weight of 530.69 g/mol, XLogP of 6.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-3-[4-(2-ethoxy-5-methyl-4-propylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-methylpropanamide is sourced from PubChem (CID 123278712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).