3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid

C15H18N4O3S — CID 121020823

IUPAC3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid
SMILESCCCCCn1c(=O)c2sccc2n2c(CCC(=O)O)nnc12
InChIInChI=1S/C15H18N4O3S/c1-2-3-4-8-18-14(22)13-10(7-9-23-13)19-11(5-6-12(20)21)16-17-15(18)19/h7,9H,2-6,8H2,1H3,(H,20,21)
InChIKeyJHAMXMGLDYFGFN-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.31
Rot. Bonds7

About 3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid

3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid (PubChem CID 121020823) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid
PubChem CID121020823
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid
SMILESCCCCCn1c(=O)c2sccc2n2c(CCC(=O)O)nnc12
InChIInChI=1S/C15H18N4O3S/c1-2-3-4-8-18-14(22)13-10(7-9-23-13)19-11(5-6-12(20)21)16-17-15(18)19/h7,9H,2-6,8H2,1H3,(H,20,21)
InChIKeyJHAMXMGLDYFGFN-UHFFFAOYSA-N
XLogP2.31
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid with MolForge

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Related Compounds

N-benzyl-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50761797
3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide
CID 50761827
N-[(4-fluorophenyl)methyl]-3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50761768
3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 50761631
12-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 45498750
N-cyclopropyl-3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50761918
3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-prop-2-enylpropanamide
CID 50743146
8-butyl-12-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50761806
N-[(1S)-1-(1-adamantyl)ethyl]-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 94069547
N-(1-benzylpiperidin-4-yl)-3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 50762015
3-(8-ethyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide
CID 50761970
8-butyl-12-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50761954

Frequently Asked Questions

What is the IUPAC name of 3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid?
The IUPAC name of 3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid (CID 121020823) is 3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid.
What is the SMILES notation for 3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid?
The canonical SMILES for 3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid is CCCCCn1c(=O)c2sccc2n2c(CCC(=O)O)nnc12.
What is the InChIKey of 3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid?
The InChIKey is JHAMXMGLDYFGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-2-3-4-8-18-14(22)13-10(7-9-23-13)19-11(5-6-12(20)21)16-17-15(18)19/h7,9H,2-6,8H2,1H3,(H,20,21).
What are the key properties of 3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid?
3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid has a molecular weight of 334.40 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxo-8-pentyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanoic acid is sourced from PubChem (CID 121020823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).