4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C35H34ClF3N8O3S2 — CID 159051615

IUPAC4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(C)C(=O)C1CCc2c(sc3ncnc(Cl)c23)C1.CN(C)C(=O)C1CCc2c(sc3ncnc(Nc4cc5c(cc4OC(F)(F)F)CN=C5)c23)C1
InChIInChI=1S/C22H20F3N5O2S.C13H14ClN3OS/c1-30(2)21(31)11-3-4-14-17(7-11)33-20-18(14)19(27-10-28-20)29-15-5-12-8-26-9-13(12)6-16(15)32-22(23,24)25;1-17(2)13(18)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,27,28,29);6-7H,3-5H2,1-2H3
InChIKeyJXIJCFYBHCZLSF-UHFFFAOYSA-N
MW771.29 g/mol
LogP7.00
Rot. Bonds5

About 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 159051615) has the molecular formula C35H34ClF3N8O3S2 and a molecular weight of 771.29 g/mol. Its IUPAC name is 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID159051615
Molecular FormulaC35H34ClF3N8O3S2
Molecular Weight771.29 g/mol
Exact Mass770.18
IUPAC Name4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(C)C(=O)C1CCc2c(sc3ncnc(Cl)c23)C1.CN(C)C(=O)C1CCc2c(sc3ncnc(Nc4cc5c(cc4OC(F)(F)F)CN=C5)c23)C1
InChIInChI=1S/C22H20F3N5O2S.C13H14ClN3OS/c1-30(2)21(31)11-3-4-14-17(7-11)33-20-18(14)19(27-10-28-20)29-15-5-12-8-26-9-13(12)6-16(15)32-22(23,24)25;1-17(2)13(18)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,27,28,29);6-7H,3-5H2,1-2H3
InChIKeyJXIJCFYBHCZLSF-UHFFFAOYSA-N
XLogP7.00
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.29
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 159051615) is 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(C)C(=O)C1CCc2c(sc3ncnc(Cl)c23)C1.CN(C)C(=O)C1CCc2c(sc3ncnc(Nc4cc5c(cc4OC(F)(F)F)CN=C5)c23)C1.
What is the InChIKey of 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is JXIJCFYBHCZLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2S.C13H14ClN3OS/c1-30(2)21(31)11-3-4-14-17(7-11)33-20-18(14)19(27-10-28-20)29-15-5-12-8-26-9-13(12)6-16(15)32-22(23,24)25;1-17(2)13(18)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,27,28,29);6-7H,3-5H2,1-2H3.
What are the key properties of 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 771.29 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N,N-dimethyl-4-[[6-(trifluoromethoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 159051615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).