ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate

C24H27FN4O3S — CID 45224956

IUPACethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCc3c(sc4ncn(Cc5ccccc5F)c(=O)c34)C2)CC1
InChIInChI=1S/C24H27FN4O3S/c1-2-32-24(31)28-11-9-27(10-12-28)17-7-8-18-20(13-17)33-22-21(18)23(30)29(15-26-22)14-16-5-3-4-6-19(16)25/h3-6,15,17H,2,7-14H2,1H3
InChIKeyXYPSVLQLJBNBPE-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.28
Rot. Bonds4

About ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate

ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate (PubChem CID 45224956) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate
PubChem CID45224956
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC Nameethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCc3c(sc4ncn(Cc5ccccc5F)c(=O)c34)C2)CC1
InChIInChI=1S/C24H27FN4O3S/c1-2-32-24(31)28-11-9-27(10-12-28)17-7-8-18-20(13-17)33-22-21(18)23(30)29(15-26-22)14-16-5-3-4-6-19(16)25/h3-6,15,17H,2,7-14H2,1H3
InChIKeyXYPSVLQLJBNBPE-UHFFFAOYSA-N
XLogP3.28
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

(7R)-3-[(2-fluorophenyl)methyl]-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29258806
ethyl 4-[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]piperazine-1-carboxylate
CID 46642324
7-(4-methylpiperazin-1-yl)-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56857820
11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794519
(7R)-7-(4-ethylpiperazin-1-yl)-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92770281
3-[(4-methoxyphenyl)methyl]-7-thiomorpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126467436
tert-butyl 4-[2-(2-fluorophenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155534154
(7S)-3-(cyclohexylmethyl)-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29087050
(7S)-3-butyl-7-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42168318
7-(4-cyclopentylpiperazin-1-yl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118755560
(7S)-7-[(2-fluorophenyl)methylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26340338
(7R)-3-[2-(3-methoxyphenyl)ethyl]-7-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29258313

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate (CID 45224956) is ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCc3c(sc4ncn(Cc5ccccc5F)c(=O)c34)C2)CC1.
What is the InChIKey of ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate?
The InChIKey is XYPSVLQLJBNBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-2-32-24(31)28-11-9-27(10-12-28)17-7-8-18-20(13-17)33-22-21(18)23(30)29(15-26-22)14-16-5-3-4-6-19(16)25/h3-6,15,17H,2,7-14H2,1H3.
What are the key properties of ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate?
ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2-fluorophenyl)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45224956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).