4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one

C19H19ClN4O3S2 — CID 69026484

IUPAC4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one
SMILESO=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1CCn1ccc2cnccc21
InChIInChI=1S/C19H19ClN4O3S2/c20-18-2-1-16(28-18)5-12-29(26,27)24-11-10-23(19(25)14-24)9-8-22-7-4-15-13-21-6-3-17(15)22/h1-7,12-13H,8-11,14H2/b12-5+
InChIKeyCVRCWWMSSGWOAD-LFYBBSHMSA-N
MW450.97 g/mol
LogP2.90
Rot. Bonds6

About 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one

4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one (PubChem CID 69026484) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one
PubChem CID69026484
Molecular FormulaC19H19ClN4O3S2
Molecular Weight450.97 g/mol
Exact Mass450.06
IUPAC Name4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one
SMILESO=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1CCn1ccc2cnccc21
InChIInChI=1S/C19H19ClN4O3S2/c20-18-2-1-16(28-18)5-12-29(26,27)24-11-10-23(19(25)14-24)9-8-22-7-4-15-13-21-6-3-17(15)22/h1-7,12-13H,8-11,14H2/b12-5+
InChIKeyCVRCWWMSSGWOAD-LFYBBSHMSA-N
XLogP2.90
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one
CID 173130608
4-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl]-1-[(7-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one
CID 67014662
4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one
CID 69027309
4-[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one
CID 67109382
4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 11070206
tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate
CID 11731240
7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 10143560
7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
CID 10280358
3-pyrrolo[3,2-c]pyridin-1-ylpropanoic acid
CID 84818030
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
2-(5-chlorothiophen-2-yl)ethenesulfonic acid
CID 54555369
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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one?
The IUPAC name of 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one (CID 69026484) is 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one.
What is the SMILES notation for 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one?
The canonical SMILES for 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one is O=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1CCn1ccc2cnccc21.
What is the InChIKey of 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one?
The InChIKey is CVRCWWMSSGWOAD-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c20-18-2-1-16(28-18)5-12-29(26,27)24-11-10-23(19(25)14-24)9-8-22-7-4-15-13-21-6-3-17(15)22/h1-7,12-13H,8-11,14H2/b12-5+.
What are the key properties of 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one?
4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one has a molecular weight of 450.97 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one is sourced from PubChem (CID 69026484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).