[3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea

C24H29N5O4S2 — CID 59373310

IUPAC[3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
SMILESCCN1C(=O)SC2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C1=O
InChIInChI=1S/C24H29N5O4S2/c1-2-29-21(31)24(35-23(29)33)10-5-11-28(14-24)15-8-12-27(13-9-15)20(30)18-16-6-3-4-7-17(16)34-19(18)26-22(25)32/h3-4,6-7,15H,2,5,8-14H2,1H3,(H3,25,26,32)
InChIKeyYZDARSHFJZQLKW-UHFFFAOYSA-N
MW515.66 g/mol
LogP3.55
Rot. Bonds4

About [3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea

[3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea (PubChem CID 59373310) has the molecular formula C24H29N5O4S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is [3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea.

Molecular Properties

Compound Name[3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
PubChem CID59373310
Molecular FormulaC24H29N5O4S2
Molecular Weight515.66 g/mol
Exact Mass515.17
IUPAC Name[3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
SMILESCCN1C(=O)SC2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C1=O
InChIInChI=1S/C24H29N5O4S2/c1-2-29-21(31)24(35-23(29)33)10-5-11-28(14-24)15-8-12-27(13-9-15)20(30)18-16-6-3-4-7-17(16)34-19(18)26-22(25)32/h3-4,6-7,15H,2,5,8-14H2,1H3,(H3,25,26,32)
InChIKeyYZDARSHFJZQLKW-UHFFFAOYSA-N
XLogP3.55
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The IUPAC name of [3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea (CID 59373310) is [3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea.
What is the SMILES notation for [3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The canonical SMILES for [3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea is CCN1C(=O)SC2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C1=O.
What is the InChIKey of [3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea?
The InChIKey is YZDARSHFJZQLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S2/c1-2-29-21(31)24(35-23(29)33)10-5-11-28(14-24)15-8-12-27(13-9-15)20(30)18-16-6-3-4-7-17(16)34-19(18)26-22(25)32/h3-4,6-7,15H,2,5,8-14H2,1H3,(H3,25,26,32).
What are the key properties of [3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea?
[3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea has a molecular weight of 515.66 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-ethyl-2,4-dioxo-1-thia-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea is sourced from PubChem (CID 59373310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).