8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

C14H17ClN2O2S2 — CID 175908520

IUPAC8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1cccs1
InChIInChI=1S/C14H17ClN2O2S2/c15-8-12(18)16-5-3-14(4-6-16)17(13(19)10-21-14)9-11-2-1-7-20-11/h1-2,7H,3-6,8-10H2
InChIKeyCMQWDPBAAGRAPR-UHFFFAOYSA-N
MW344.89 g/mol
LogP2.38
Rot. Bonds3

About 8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 175908520) has the molecular formula C14H17ClN2O2S2 and a molecular weight of 344.89 g/mol. Its IUPAC name is 8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID175908520
Molecular FormulaC14H17ClN2O2S2
Molecular Weight344.89 g/mol
Exact Mass344.04
IUPAC Name8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1cccs1
InChIInChI=1S/C14H17ClN2O2S2/c15-8-12(18)16-5-3-14(4-6-16)17(13(19)10-21-14)9-11-2-1-7-20-11/h1-2,7H,3-6,8-10H2
InChIKeyCMQWDPBAAGRAPR-UHFFFAOYSA-N
XLogP2.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 7131789
8-(furan-2-carbonyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112671
1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone
CID 4015553
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
2-chloro-1-(4-thiophen-2-ylpiperidin-1-yl)ethanone
CID 82130314
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585
8-(2-chloroacetyl)-2-methyl-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 175452747
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-thiophen-2-ylethanone
CID 110721392
1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 78808495

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (CID 175908520) is 8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is O=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1cccs1.
What is the InChIKey of 8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is CMQWDPBAAGRAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S2/c15-8-12(18)16-5-3-14(4-6-16)17(13(19)10-21-14)9-11-2-1-7-20-11/h1-2,7H,3-6,8-10H2.
What are the key properties of 8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 344.89 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 175908520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).