[(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid

C27H32F3N3O5S2 — CID 167838334

IUPAC[(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(SCc2nc3sc(C(=O)O[C@@H]4CCCC[C@H]4N(C)C)c(C)c3c(=O)[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N3O3S2.C2HF3O2/c1-14-10-11-15(2)19(12-14)32-13-20-26-23(29)21-16(3)22(33-24(21)27-20)25(30)31-18-9-7-6-8-17(18)28(4)5;3-2(4,5)1(6)7/h10-12,17-18H,6-9,13H2,1-5H3,(H,26,27,29);(H,6,7)/t17-,18-;/m1./s1
InChIKeyPPJQKIIZIILZSO-JAXOOIEVSA-N
MW599.70 g/mol
LogP5.87
Rot. Bonds6

About [(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid

[(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 167838334) has the molecular formula C27H32F3N3O5S2 and a molecular weight of 599.70 g/mol. Its IUPAC name is [(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID167838334
Molecular FormulaC27H32F3N3O5S2
Molecular Weight599.70 g/mol
Exact Mass599.17
IUPAC Name[(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(SCc2nc3sc(C(=O)O[C@@H]4CCCC[C@H]4N(C)C)c(C)c3c(=O)[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N3O3S2.C2HF3O2/c1-14-10-11-15(2)19(12-14)32-13-20-26-23(29)21-16(3)22(33-24(21)27-20)25(30)31-18-9-7-6-8-17(18)28(4)5;3-2(4,5)1(6)7/h10-12,17-18H,6-9,13H2,1-5H3,(H,26,27,29);(H,6,7)/t17-,18-;/m1./s1
InChIKeyPPJQKIIZIILZSO-JAXOOIEVSA-N
XLogP5.87
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4268222
2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2121598
N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 86939966
2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-methoxy-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 33103689
2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-6-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55849415
2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 32800931
methyl 2-[(2-fluorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8585091
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24598817
tert-butyl 3-(3,4-difluorophenyl)-4-[2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperazine-1-carboxylate
CID 166345201
methyl 2-[[cycloheptyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16577817
propan-2-yl 2-[[cyclohexyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839441
methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602593

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid (CID 167838334) is [(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(SCc2nc3sc(C(=O)O[C@@H]4CCCC[C@H]4N(C)C)c(C)c3c(=O)[nH]2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is PPJQKIIZIILZSO-JAXOOIEVSA-N. The full InChI is InChI=1S/C25H31N3O3S2.C2HF3O2/c1-14-10-11-15(2)19(12-14)32-13-20-26-23(29)21-16(3)22(33-24(21)27-20)25(30)31-18-9-7-6-8-17(18)28(4)5;3-2(4,5)1(6)7/h10-12,17-18H,6-9,13H2,1-5H3,(H,26,27,29);(H,6,7)/t17-,18-;/m1./s1.
What are the key properties of [(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid?
[(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 599.70 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167838334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).