1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea

C22H23N5O5S2 — CID 89213356

IUPAC1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2cccc(N=O)c2)CC1
InChIInChI=1S/C22H23N5O5S2/c1-2-23-22(29)24-20-19(17-8-3-4-9-18(17)33-20)21(28)26-10-12-27(13-11-26)34(31,32)16-7-5-6-15(14-16)25-30/h3-9,14H,2,10-13H2,1H3,(H2,23,24,29)
InChIKeyLWLFOWFQUTVYTQ-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.59
Rot. Bonds6

About 1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea

1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea (PubChem CID 89213356) has the molecular formula C22H23N5O5S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
PubChem CID89213356
Molecular FormulaC22H23N5O5S2
Molecular Weight501.59 g/mol
Exact Mass501.11
IUPAC Name1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2cccc(N=O)c2)CC1
InChIInChI=1S/C22H23N5O5S2/c1-2-23-22(29)24-20-19(17-8-3-4-9-18(17)33-20)21(28)26-10-12-27(13-11-26)34(31,32)16-7-5-6-15(14-16)25-30/h3-9,14H,2,10-13H2,1H3,(H2,23,24,29)
InChIKeyLWLFOWFQUTVYTQ-UHFFFAOYSA-N
XLogP3.59
TPSA128.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 25027283
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1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea
CID 59312159
1-ethyl-3-[3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea
CID 59312056
1-ethyl-3-[6-methyl-3-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
CID 25029806
(3-chloro-1-benzothiophen-2-yl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27828128
(3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26589505
4-(3-aminophenyl)sulfonyl-N-ethylpiperazine-1-carboxamide
CID 61127355
N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8770222
[4-(benzenesulfonyl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 2225542
3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The IUPAC name of 1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea (CID 89213356) is 1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea is CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2cccc(N=O)c2)CC1.
What is the InChIKey of 1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The InChIKey is LWLFOWFQUTVYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S2/c1-2-23-22(29)24-20-19(17-8-3-4-9-18(17)33-20)21(28)26-10-12-27(13-11-26)34(31,32)16-7-5-6-15(14-16)25-30/h3-9,14H,2,10-13H2,1H3,(H2,23,24,29).
What are the key properties of 1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea has a molecular weight of 501.59 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea is sourced from PubChem (CID 89213356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).