ethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate

C25H30N4O2S — CID 92848575

IUPACethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(N2CCN(c3ccc(C)cc3)[C@@H](C)C2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C25H30N4O2S/c1-4-31-25(30)22-26-23(21-19-7-5-6-8-20(19)32-24(21)27-22)28-13-14-29(17(3)15-28)18-11-9-16(2)10-12-18/h9-12,17H,4-8,13-15H2,1-3H3/t17-/m0/s1
InChIKeyFCLFEAZJZUAWPJ-KRWDZBQOSA-N
MW450.61 g/mol
LogP4.77
Rot. Bonds4

About ethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate

ethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate (PubChem CID 92848575) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
PubChem CID92848575
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Nameethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(N2CCN(c3ccc(C)cc3)[C@@H](C)C2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C25H30N4O2S/c1-4-31-25(30)22-26-23(21-19-7-5-6-8-20(19)32-24(21)27-22)28-13-14-29(17(3)15-28)18-11-9-16(2)10-12-18/h9-12,17H,4-8,13-15H2,1-3H3/t17-/m0/s1
InChIKeyFCLFEAZJZUAWPJ-KRWDZBQOSA-N
XLogP4.77
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 5048246
ethyl 4-(2-methoxy-5-methylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 23735414
4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234019
ethyl 4-(3-methoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3630133
ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 6615599
ethyl 4-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134158151
methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 17433348
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate
CID 24829188
ethyl (3S)-1-[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate
CID 93122809
12-[4-(3,4-dichlorophenyl)piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 982701
methyl 2-[4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate
CID 4639504

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate (CID 92848575) is ethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc(N2CCN(c3ccc(C)cc3)[C@@H](C)C2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of ethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is FCLFEAZJZUAWPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-4-31-25(30)22-26-23(21-19-7-5-6-8-20(19)32-24(21)27-22)28-13-14-29(17(3)15-28)18-11-9-16(2)10-12-18/h9-12,17H,4-8,13-15H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate?
ethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 450.61 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 92848575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).