1-ethyl-3-[3-(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-7-methoxy-1-benzothiophen-2-yl]urea

C22H27N5O5S — CID 59312128

IUPAC1-ethyl-3-[3-(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-7-methoxy-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2c(OC)cccc2c1C(=O)N1CCC2(CC1)NC(=O)N(CC)C2=O
InChIInChI=1S/C22H27N5O5S/c1-4-23-20(30)24-17-15(13-7-6-8-14(32-3)16(13)33-17)18(28)26-11-9-22(10-12-26)19(29)27(5-2)21(31)25-22/h6-8H,4-5,9-12H2,1-3H3,(H,25,31)(H2,23,24,30)
InChIKeyXTQKFMPWCUXGEI-UHFFFAOYSA-N
MW473.56 g/mol
LogP2.60
Rot. Bonds5

About 1-ethyl-3-[3-(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-7-methoxy-1-benzothiophen-2-yl]urea

1-ethyl-3-[3-(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-7-methoxy-1-benzothiophen-2-yl]urea (PubChem CID 59312128) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-7-methoxy-1-benzothiophen-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-7-methoxy-1-benzothiophen-2-yl]urea
PubChem CID59312128
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name1-ethyl-3-[3-(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-7-methoxy-1-benzothiophen-2-yl]urea
SMILESCCNC(=O)Nc1sc2c(OC)cccc2c1C(=O)N1CCC2(CC1)NC(=O)N(CC)C2=O
InChIInChI=1S/C22H27N5O5S/c1-4-23-20(30)24-17-15(13-7-6-8-14(32-3)16(13)33-17)18(28)26-11-9-22(10-12-26)19(29)27(5-2)21(31)25-22/h6-8H,4-5,9-12H2,1-3H3,(H,25,31)(H2,23,24,30)
InChIKeyXTQKFMPWCUXGEI-UHFFFAOYSA-N
XLogP2.60
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea
CID 59312149
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-[3-[2-(cyclohexyloxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-6-carbonyl]-7-methoxy-1-benzothiophen-2-yl]-3-ethylurea
CID 67316762
1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 25027283
1-(7-methoxy-3-methyl-1-benzothiophen-2-yl)-3-methylurea
CID 143739716
N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 5227394
3-benzyl-8-(4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16812524
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 107159956
ethyl 2-[1-(2-amino-7-methoxy-1-benzothiophene-3-carbonyl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-4-yl]acetate
CID 59312000
3-benzyl-8-(3-fluoro-4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83275372
9-(2,6-dimethoxybenzoyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72886047

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-7-methoxy-1-benzothiophen-2-yl]urea?
The IUPAC name of 1-ethyl-3-[3-(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-7-methoxy-1-benzothiophen-2-yl]urea (CID 59312128) is 1-ethyl-3-[3-(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-7-methoxy-1-benzothiophen-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[3-(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-7-methoxy-1-benzothiophen-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[3-(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-7-methoxy-1-benzothiophen-2-yl]urea is CCNC(=O)Nc1sc2c(OC)cccc2c1C(=O)N1CCC2(CC1)NC(=O)N(CC)C2=O.
What is the InChIKey of 1-ethyl-3-[3-(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-7-methoxy-1-benzothiophen-2-yl]urea?
The InChIKey is XTQKFMPWCUXGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-4-23-20(30)24-17-15(13-7-6-8-14(32-3)16(13)33-17)18(28)26-11-9-22(10-12-26)19(29)27(5-2)21(31)25-22/h6-8H,4-5,9-12H2,1-3H3,(H,25,31)(H2,23,24,30).
What are the key properties of 1-ethyl-3-[3-(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-7-methoxy-1-benzothiophen-2-yl]urea?
1-ethyl-3-[3-(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-7-methoxy-1-benzothiophen-2-yl]urea has a molecular weight of 473.56 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-7-methoxy-1-benzothiophen-2-yl]urea is sourced from PubChem (CID 59312128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).