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

C23H23ClN2O3S — CID 23795180

IUPAC10-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one
SMILESCOc1cc(C2NC(=O)C3C4=C(CCC4)SC3N2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O3S/c1-28-18-11-14(7-10-17(18)29-12-13-5-8-15(24)9-6-13)21-25-22(27)20-16-3-2-4-19(16)30-23(20)26-21/h5-11,20-21,23,26H,2-4,12H2,1H3,(H,25,27)
InChIKeyJGBINGCQSAIJED-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.77
Rot. Bonds5

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

10-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one (PubChem CID 23795180) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is 10-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one.

Molecular Properties

Compound Name10-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one
PubChem CID23795180
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name10-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one
SMILESCOc1cc(C2NC(=O)C3C4=C(CCC4)SC3N2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O3S/c1-28-18-11-14(7-10-17(18)29-12-13-5-8-15(24)9-6-13)21-25-22(27)20-16-3-2-4-19(16)30-23(20)26-21/h5-11,20-21,23,26H,2-4,12H2,1H3,(H,25,27)
InChIKeyJGBINGCQSAIJED-UHFFFAOYSA-N
XLogP4.77
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(4-phenylmethoxyphenyl)-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78291229
4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528704
9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135826463
ethyl (4R)-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043055
methyl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4102498
propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846843
propan-2-yl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846849
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclohexanamine
CID 4722533
(4S,5S,6R)-5-acetyl-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 124769767
9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 2884797
ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 97038298

Frequently Asked Questions

What is the IUPAC name of 10-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one?
The IUPAC name of 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) is 10-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one.
What is the SMILES notation for 10-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one?
The canonical SMILES for 10-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one is COc1cc(C2NC(=O)C3C4=C(CCC4)SC3N2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 10-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one?
The InChIKey is JGBINGCQSAIJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-28-18-11-14(7-10-17(18)29-12-13-5-8-15(24)9-6-13)21-25-22(27)20-16-3-2-4-19(16)30-23(20)26-21/h5-11,20-21,23,26H,2-4,12H2,1H3,(H,25,27).
What are the key properties of 10-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one?
10-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one has a molecular weight of 442.97 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one is sourced from PubChem (CID 23795180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).