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

C23H26N4O5S2 — CID 25027283

IUPAC1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2cccc(OC)c2)CC1
InChIInChI=1S/C23H26N4O5S2/c1-3-24-23(29)25-21-20(18-9-4-5-10-19(18)33-21)22(28)26-11-13-27(14-12-26)34(30,31)17-8-6-7-16(15-17)32-2/h4-10,15H,3,11-14H2,1-2H3,(H2,24,25,29)
InChIKeyTXRCVQWMIYCSEX-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.20
Rot. Bonds6

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

1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea (PubChem CID 25027283) has the molecular formula C23H26N4O5S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
PubChem CID25027283
Molecular FormulaC23H26N4O5S2
Molecular Weight502.62 g/mol
Exact Mass502.13
IUPAC Name1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2cccc(OC)c2)CC1
InChIInChI=1S/C23H26N4O5S2/c1-3-24-23(29)25-21-20(18-9-4-5-10-19(18)33-21)22(28)26-11-13-27(14-12-26)34(30,31)17-8-6-7-16(15-17)32-2/h4-10,15H,3,11-14H2,1-2H3,(H2,24,25,29)
InChIKeyTXRCVQWMIYCSEX-UHFFFAOYSA-N
XLogP3.20
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-[3-[4-(3-nitrosophenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 89213356
4-(3-methoxyphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811229
2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110818097
1-ethyl-3-[3-(4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea
CID 59312159
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
1-ethyl-3-[3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-1-benzothiophen-2-yl]urea
CID 59312056
3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 110251093
4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 51515803
(3-chloro-1-benzothiophen-2-yl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27828128
cyclopentyl-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818032
4-(3-aminophenyl)sulfonyl-N-ethylpiperazine-1-carboxamide
CID 61127355
(3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26589505

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The IUPAC name of 1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea (CID 25027283) is 1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea is CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2cccc(OC)c2)CC1.
What is the InChIKey of 1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The InChIKey is TXRCVQWMIYCSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S2/c1-3-24-23(29)25-21-20(18-9-4-5-10-19(18)33-21)22(28)26-11-13-27(14-12-26)34(30,31)17-8-6-7-16(15-17)32-2/h4-10,15H,3,11-14H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea?
1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea has a molecular weight of 502.62 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea is sourced from PubChem (CID 25027283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).