4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C17H19N3OS2 — CID 95137497

IUPAC4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC[C@@H](c1cccs1)n1cnc2sc3c(c2c1=O)CCNC3
InChIInChI=1S/C17H19N3OS2/c1-2-4-12(13-5-3-8-22-13)20-10-19-16-15(17(20)21)11-6-7-18-9-14(11)23-16/h3,5,8,10,12,18H,2,4,6-7,9H2,1H3/t12-/m0/s1
InChIKeyRTAKEJVZQFGKLA-LBPRGKRZSA-N
MW345.49 g/mol
LogP3.55
Rot. Bonds4

About 4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 95137497) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID95137497
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC[C@@H](c1cccs1)n1cnc2sc3c(c2c1=O)CCNC3
InChIInChI=1S/C17H19N3OS2/c1-2-4-12(13-5-3-8-22-13)20-10-19-16-15(17(20)21)11-6-7-18-9-14(11)23-16/h3,5,8,10,12,18H,2,4,6-7,9H2,1H3/t12-/m0/s1
InChIKeyRTAKEJVZQFGKLA-LBPRGKRZSA-N
XLogP3.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

4-(1-phenylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 174203540
4-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95211347
4-[(1S)-2,2,2-trifluoro-1-phenylethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 165127934
4-[(1R)-1-(2,4-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 165127948
4-[1-(3,5-difluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 174205985
4-[(2R)-2-(diethylamino)-2-(furan-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95121022
4-[(1S)-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95125118
ethyl 1-(3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)cyclobutane-1-carboxylate
CID 50960934
4-[(3S)-1-benzylpiperidin-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50983831
4-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 95122129
4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 70733293
4-(4-pyridin-2-ylbutyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50975714

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 95137497) is 4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCC[C@@H](c1cccs1)n1cnc2sc3c(c2c1=O)CCNC3.
What is the InChIKey of 4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is RTAKEJVZQFGKLA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-2-4-12(13-5-3-8-22-13)20-10-19-16-15(17(20)21)11-6-7-18-9-14(11)23-16/h3,5,8,10,12,18H,2,4,6-7,9H2,1H3/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 345.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-thiophen-2-ylbutyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 95137497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).