N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

C19H25N3O4S3 — CID 4307851

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H25N3O4S3/c1-3-8-22-18(24)16-13-5-4-6-14(13)28-17(16)20-19(22)27-10-15(23)21(2)12-7-9-29(25,26)11-12/h12H,3-11H2,1-2H3
InChIKeyUPMMYQXQGNLOAV-UHFFFAOYSA-N
MW455.63 g/mol
LogP2.09
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (PubChem CID 4307851) has the molecular formula C19H25N3O4S3 and a molecular weight of 455.63 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
PubChem CID4307851
Molecular FormulaC19H25N3O4S3
Molecular Weight455.63 g/mol
Exact Mass455.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C19H25N3O4S3/c1-3-8-22-18(24)16-13-5-4-6-14(13)28-17(16)20-19(22)27-10-15(23)21(2)12-7-9-29(25,26)11-12/h12H,3-11H2,1-2H3
InChIKeyUPMMYQXQGNLOAV-UHFFFAOYSA-N
XLogP2.09
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide with MolForge

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Related Compounds

5-Methyl-6-prop-2-ynylsulfanyl-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one
CID 1761880
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CID 2142605
3-methyl-2-(methylsulfanyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 2258983
1,2,3,5,6,7-Hexahydro-9-thia-4a,8-diaza-cyclopenta[a]-s-indacen-4-one
CID 615939
3-ethyl-2-(prop-2-en-1-ylsulfanyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 1879062
2-[(3-butyl-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio]acetamide
CID 2058905
2-amino-N-(1,1-dioxidotetrahydrothiophen-3-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 650147
methyl [(3-ethyl-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 867980
N-methyl-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2100042
3-methyl-2,3,6,7,8,9-hexahydro-5H-[1]benzothieno[2,3-d][1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2882681
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 3983567
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 3996271

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (CID 4307851) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The InChIKey is UPMMYQXQGNLOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S3/c1-3-8-22-18(24)16-13-5-4-6-14(13)28-17(16)20-19(22)27-10-15(23)21(2)12-7-9-29(25,26)11-12/h12H,3-11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide has a molecular weight of 455.63 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is sourced from PubChem (CID 4307851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).