10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one

C21H28N2O3S — CID 23795285

IUPAC10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one
SMILESCOc1cc(C2NC(=O)C3C4=C(CCC4)SC3N2)ccc1OCCC(C)C
InChIInChI=1S/C21H28N2O3S/c1-12(2)9-10-26-15-8-7-13(11-16(15)25-3)19-22-20(24)18-14-5-4-6-17(14)27-21(18)23-19/h7-8,11-12,18-19,21,23H,4-6,9-10H2,1-3H3,(H,22,24)
InChIKeyMCZZTIUBELBIPU-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.97
Rot. Bonds6

About 10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one

10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one (PubChem CID 23795285) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one.

Molecular Properties

Compound Name10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one
PubChem CID23795285
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one
SMILESCOc1cc(C2NC(=O)C3C4=C(CCC4)SC3N2)ccc1OCCC(C)C
InChIInChI=1S/C21H28N2O3S/c1-12(2)9-10-26-15-8-7-13(11-16(15)25-3)19-22-20(24)18-14-5-4-6-17(14)27-21(18)23-19/h7-8,11-12,18-19,21,23H,4-6,9-10H2,1-3H3,(H,22,24)
InChIKeyMCZZTIUBELBIPU-UHFFFAOYSA-N
XLogP3.97
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

10-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one
CID 23795180
2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78291229
6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 5178474
2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54779756
7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130537
2-cyclopentyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]acetamide
CID 54786541
N-butan-2-yl-3-methoxy-N-methyl-4-(3-methylbutoxy)benzamide
CID 75872470
4-amino-5-(3-methoxy-4-propoxyphenyl)-1-propan-2-ylpyrrolidin-2-one
CID 82193066
3-methoxy-4-(3-methylbutoxy)-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463531
6-methoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4043917
2-butyl-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261130
(4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6170940

Frequently Asked Questions

What is the IUPAC name of 10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one?
The IUPAC name of 10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one (CID 23795285) is 10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one.
What is the SMILES notation for 10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one?
The canonical SMILES for 10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one is COc1cc(C2NC(=O)C3C4=C(CCC4)SC3N2)ccc1OCCC(C)C.
What is the InChIKey of 10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one?
The InChIKey is MCZZTIUBELBIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-12(2)9-10-26-15-8-7-13(11-16(15)25-3)19-22-20(24)18-14-5-4-6-17(14)27-21(18)23-19/h7-8,11-12,18-19,21,23H,4-6,9-10H2,1-3H3,(H,22,24).
What are the key properties of 10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one?
10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one has a molecular weight of 388.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one is sourced from PubChem (CID 23795285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).