benzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate

C28H28N2O5S — CID 118131376

IUPACbenzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(O)c1oc(=O)c2ccccc2c1-c1ccc(CN2CCN(C(=O)OCc3ccccc3)CC2)s1
InChIInChI=1S/C28H28N2O5S/c1-19(31)26-25(22-9-5-6-10-23(22)27(32)35-26)24-12-11-21(36-24)17-29-13-15-30(16-14-29)28(33)34-18-20-7-3-2-4-8-20/h2-12,19,31H,13-18H2,1H3
InChIKeyVJGYWMUTRHPFPE-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.03
Rot. Bonds6

About benzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate

benzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 118131376) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is benzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate
PubChem CID118131376
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Namebenzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(O)c1oc(=O)c2ccccc2c1-c1ccc(CN2CCN(C(=O)OCc3ccccc3)CC2)s1
InChIInChI=1S/C28H28N2O5S/c1-19(31)26-25(22-9-5-6-10-23(22)27(32)35-26)24-12-11-21(36-24)17-29-13-15-30(16-14-29)28(33)34-18-20-7-3-2-4-8-20/h2-12,19,31H,13-18H2,1H3
InChIKeyVJGYWMUTRHPFPE-UHFFFAOYSA-N
XLogP5.03
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118131310
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 118131198
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 18114923
3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane
CID 144865827
benzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate
CID 86651906
benzyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 166610780
2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68949809
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
CID 66853352

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate (CID 118131376) is benzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate is CC(O)c1oc(=O)c2ccccc2c1-c1ccc(CN2CCN(C(=O)OCc3ccccc3)CC2)s1.
What is the InChIKey of benzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is VJGYWMUTRHPFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-19(31)26-25(22-9-5-6-10-23(22)27(32)35-26)24-12-11-21(36-24)17-29-13-15-30(16-14-29)28(33)34-18-20-7-3-2-4-8-20/h2-12,19,31H,13-18H2,1H3.
What are the key properties of benzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate?
benzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118131376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).