tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate

C23H27ClN4O5S2 — CID 11731240

IUPACtert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CN2CCN(S(=O)(=O)CCc3ccc(Cl)s3)CC2=O)cc2cnccc21
InChIInChI=1S/C23H27ClN4O5S2/c1-23(2,3)33-22(30)28-17(12-16-13-25-8-6-19(16)28)14-26-9-10-27(15-21(26)29)35(31,32)11-7-18-4-5-20(24)34-18/h4-6,8,12-13H,7,9-11,14-15H2,1-3H3
InChIKeyOAWPBRPHKNXIDM-UHFFFAOYSA-N
MW539.08 g/mol
LogP3.75
Rot. Bonds6

About tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 11731240) has the molecular formula C23H27ClN4O5S2 and a molecular weight of 539.08 g/mol. Its IUPAC name is tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID11731240
Molecular FormulaC23H27ClN4O5S2
Molecular Weight539.08 g/mol
Exact Mass538.11
IUPAC Nametert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CN2CCN(S(=O)(=O)CCc3ccc(Cl)s3)CC2=O)cc2cnccc21
InChIInChI=1S/C23H27ClN4O5S2/c1-23(2,3)33-22(30)28-17(12-16-13-25-8-6-19(16)28)14-26-9-10-27(15-21(26)29)35(31,32)11-7-18-4-5-20(24)34-18/h4-6,8,12-13H,7,9-11,14-15H2,1-3H3
InChIKeyOAWPBRPHKNXIDM-UHFFFAOYSA-N
XLogP3.75
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.08
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate
CID 139970635
methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetate
CID 10984300
tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
CID 11092042
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664
methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate
CID 54183560
4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one
CID 69026484
tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 69193959
tert-butyl 2-(4-iodobenzoyl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 138534617
4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde
CID 174460866
tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
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tert-butyl (5-chlorothiophen-2-yl)methyl carbonate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate (CID 11731240) is tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(CN2CCN(S(=O)(=O)CCc3ccc(Cl)s3)CC2=O)cc2cnccc21.
What is the InChIKey of tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is OAWPBRPHKNXIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5S2/c1-23(2,3)33-22(30)28-17(12-16-13-25-8-6-19(16)28)14-26-9-10-27(15-21(26)29)35(31,32)11-7-18-4-5-20(24)34-18/h4-6,8,12-13H,7,9-11,14-15H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 539.08 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 11731240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).