4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one

C20H23ClN4O4S2 — CID 142657321

IUPAC4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
SMILESCOCC1CN(S(=O)(=O)CCc2ccc(Cl)s2)CC(=O)N1Cc1cc2cnccc2[nH]1
InChIInChI=1S/C20H23ClN4O4S2/c1-29-13-16-11-24(31(27,28)7-5-17-2-3-19(21)30-17)12-20(26)25(16)10-15-8-14-9-22-6-4-18(14)23-15/h2-4,6,8-9,16,23H,5,7,10-13H2,1H3
InChIKeySRNHWCFTWRBLLU-UHFFFAOYSA-N
MW483.02 g/mol
LogP2.51
Rot. Bonds8

About 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one

4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one (PubChem CID 142657321) has the molecular formula C20H23ClN4O4S2 and a molecular weight of 483.02 g/mol. Its IUPAC name is 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
PubChem CID142657321
Molecular FormulaC20H23ClN4O4S2
Molecular Weight483.02 g/mol
Exact Mass482.08
IUPAC Name4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
SMILESCOCC1CN(S(=O)(=O)CCc2ccc(Cl)s2)CC(=O)N1Cc1cc2cnccc2[nH]1
InChIInChI=1S/C20H23ClN4O4S2/c1-29-13-16-11-24(31(27,28)7-5-17-2-3-19(21)30-17)12-20(26)25(16)10-15-8-14-9-22-6-4-18(14)23-15/h2-4,6,8-9,16,23H,5,7,10-13H2,1H3
InChIKeySRNHWCFTWRBLLU-UHFFFAOYSA-N
XLogP2.51
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.02
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde
CID 174460866
4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 11070206
4-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 67014186
4-[2-(5-chloro-4-methoxythiophen-2-yl)ethylsulfonyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 142647111
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide
CID 54223312
4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde
CID 174452095
tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate
CID 11731240
methyl 6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate
CID 141040782
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one
CID 67014905
1-[(4-aminoquinolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]piperazin-2-one
CID 142647119
4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 67109501
(3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde
CID 174452098

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The IUPAC name of 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one (CID 142657321) is 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one.
What is the SMILES notation for 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The canonical SMILES for 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one is COCC1CN(S(=O)(=O)CCc2ccc(Cl)s2)CC(=O)N1Cc1cc2cnccc2[nH]1.
What is the InChIKey of 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The InChIKey is SRNHWCFTWRBLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4S2/c1-29-13-16-11-24(31(27,28)7-5-17-2-3-19(21)30-17)12-20(26)25(16)10-15-8-14-9-22-6-4-18(14)23-15/h2-4,6,8-9,16,23H,5,7,10-13H2,1H3.
What are the key properties of 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one has a molecular weight of 483.02 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-6-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 142657321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).