5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene

C23H34F3N5O2S — CID 143160227

IUPAC5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene
SMILESC=CC(C)OC(F)(F)F.CC.CC.CC/C=C/n1cnc2c(sc3ncnc(N(C)C)c32)c1=O
InChIInChI=1S/C14H15N5OS.C5H7F3O.2C2H6/c1-4-5-6-19-8-17-10-9-12(18(2)3)15-7-16-13(9)21-11(10)14(19)20;1-3-4(2)9-5(6,7)8;2*1-2/h5-8H,4H2,1-3H3;3-4H,1H2,2H3;2*1-2H3/b6-5+;;;
InChIKeyGTDDDTLWCASWHI-FWMLTEASSA-N
MW501.62 g/mol
LogP6.50
Rot. Bonds5

About 5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene

5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene (PubChem CID 143160227) has the molecular formula C23H34F3N5O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene
PubChem CID143160227
Molecular FormulaC23H34F3N5O2S
Molecular Weight501.62 g/mol
Exact Mass501.24
IUPAC Name5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene
SMILESC=CC(C)OC(F)(F)F.CC.CC.CC/C=C/n1cnc2c(sc3ncnc(N(C)C)c32)c1=O
InChIInChI=1S/C14H15N5OS.C5H7F3O.2C2H6/c1-4-5-6-19-8-17-10-9-12(18(2)3)15-7-16-13(9)21-11(10)14(19)20;1-3-4(2)9-5(6,7)8;2*1-2/h5-8H,4H2,1-3H3;3-4H,1H2,2H3;2*1-2H3/b6-5+;;;
InChIKeyGTDDDTLWCASWHI-FWMLTEASSA-N
XLogP6.50
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene with MolForge

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Related Compounds

13-(dimethylamino)-5-(6-propyl-3-pyridinyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 70868933
13-[cyclopropyl(methyl)amino]-5-(4-methoxyphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 16730193
13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane
CID 143160397
5-[(2E,4Z)-hepta-2,4-dien-3-yl]-13-prop-2-ynoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160589
ethane;4-N-ethyl-4-N,6-dimethylthieno[2,3-d]pyrimidine-4,5-diamine;methyl formate
CID 143487927
5-(4-bromophenyl)-13-(prop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23634323
N-[13-(dimethylamino)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]cyclobutanecarboxamide
CID 143159780
N,N,5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 146120860
13-(dimethylamino)-5-[(2E,4Z)-4-fluoro-5-methoxyhepta-2,4,6-trien-2-yl]-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160532
N-(1-bromopropan-2-yl)-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
CID 104555275
9-(1-ethoxyethyl)-N,N-dimethylpurin-6-amine
CID 86016896
5-[(3,4-dichlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11553215

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene?
The IUPAC name of 5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene (CID 143160227) is 5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene.
What is the SMILES notation for 5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene?
The canonical SMILES for 5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene is C=CC(C)OC(F)(F)F.CC.CC.CC/C=C/n1cnc2c(sc3ncnc(N(C)C)c32)c1=O.
What is the InChIKey of 5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene?
The InChIKey is GTDDDTLWCASWHI-FWMLTEASSA-N. The full InChI is InChI=1S/C14H15N5OS.C5H7F3O.2C2H6/c1-4-5-6-19-8-17-10-9-12(18(2)3)15-7-16-13(9)21-11(10)14(19)20;1-3-4(2)9-5(6,7)8;2*1-2/h5-8H,4H2,1-3H3;3-4H,1H2,2H3;2*1-2H3/b6-5+;;;.
What are the key properties of 5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene?
5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene has a molecular weight of 501.62 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;ethane;3-(trifluoromethoxy)but-1-ene is sourced from PubChem (CID 143160227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).