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

C32H34F2N4O4S2 — CID 166345201

IUPACtert-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
SMILESCc1ccc(C)c(SCc2nc3sc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4c4ccc(F)c(F)c4)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C32H34F2N4O4S2/c1-17-7-8-18(2)24(13-17)43-16-25-35-28(39)26-19(3)27(44-29(26)36-25)30(40)38-12-11-37(31(41)42-32(4,5)6)15-23(38)20-9-10-21(33)22(34)14-20/h7-10,13-14,23H,11-12,15-16H2,1-6H3,(H,35,36,39)
InChIKeyAYMZQCKBFLZERI-UHFFFAOYSA-N
MW640.78 g/mol
LogP6.91
Rot. Bonds5

About 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

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 (PubChem CID 166345201) has the molecular formula C32H34F2N4O4S2 and a molecular weight of 640.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166345201
Molecular FormulaC32H34F2N4O4S2
Molecular Weight640.78 g/mol
Exact Mass640.20
IUPAC Nametert-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
SMILESCc1ccc(C)c(SCc2nc3sc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4c4ccc(F)c(F)c4)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C32H34F2N4O4S2/c1-17-7-8-18(2)24(13-17)43-16-25-35-28(39)26-19(3)27(44-29(26)36-25)30(40)38-12-11-37(31(41)42-32(4,5)6)15-23(38)20-9-10-21(33)22(34)14-20/h7-10,13-14,23H,11-12,15-16H2,1-6H3,(H,35,36,39)
InChIKeyAYMZQCKBFLZERI-UHFFFAOYSA-N
XLogP6.91
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
ethyl 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4268222
tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate
CID 110498255
2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 32800931
6-acetyl-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2470562
tert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 110090530
2-[(2-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16571571
tert-butyl 4-(3,4-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596037
tert-butyl 3-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 67158427
2-[(dimethylamino)methyl]-6-(3,5-dimethylpiperidine-1-carbonyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110498202
tert-butyl (3R)-4-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoyl]-3-phenylpiperazine-1-carboxylate
CID 90907729
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7766047

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C)c(SCc2nc3sc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4c4ccc(F)c(F)c4)c(C)c3c(=O)[nH]2)c1.
What is the InChIKey of 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?
The InChIKey is AYMZQCKBFLZERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O4S2/c1-17-7-8-18(2)24(13-17)43-16-25-35-28(39)26-19(3)27(44-29(26)36-25)30(40)38-12-11-37(31(41)42-32(4,5)6)15-23(38)20-9-10-21(33)22(34)14-20/h7-10,13-14,23H,11-12,15-16H2,1-6H3,(H,35,36,39).
What are the key properties of 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?
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 has a molecular weight of 640.78 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166345201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).