4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C27H22ClN3O3S2 — CID 46507494

IUPAC4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCCCOc1ccc(Cn2c(SCC(=O)c3ccc(Cl)cc3)nc3c(sc4ncccc43)c2=O)cc1
InChIInChI=1S/C27H22ClN3O3S2/c1-2-14-34-20-11-5-17(6-12-20)15-31-26(33)24-23(21-4-3-13-29-25(21)36-24)30-27(31)35-16-22(32)18-7-9-19(28)10-8-18/h3-13H,2,14-16H2,1H3
InChIKeyFURURMJAVLRXRN-UHFFFAOYSA-N
MW536.08 g/mol
LogP6.47
Rot. Bonds9

About 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 46507494) has the molecular formula C27H22ClN3O3S2 and a molecular weight of 536.08 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID46507494
Molecular FormulaC27H22ClN3O3S2
Molecular Weight536.08 g/mol
Exact Mass535.08
IUPAC Name4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCCCOc1ccc(Cn2c(SCC(=O)c3ccc(Cl)cc3)nc3c(sc4ncccc43)c2=O)cc1
InChIInChI=1S/C27H22ClN3O3S2/c1-2-14-34-20-11-5-17(6-12-20)15-31-26(33)24-23(21-4-3-13-29-25(21)36-24)30-27(31)35-16-22(32)18-7-9-19(28)10-8-18/h3-13H,2,14-16H2,1H3
InChIKeyFURURMJAVLRXRN-UHFFFAOYSA-N
XLogP6.47
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.08
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Related Compounds

4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50743420
5-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770186
N-butyl-2-[[5-[(4-methoxyphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50771070
4-butylsulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770595
4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769922
N-butan-2-yl-2-[[6-oxo-5-[(4-propan-2-ylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50770851
4-phenacylsulfanyl-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071609
4-benzylsulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770447
5-[(4-methoxyphenyl)methyl]-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071406
4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770848
5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769953
N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50770794

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 46507494) is 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is CCCOc1ccc(Cn2c(SCC(=O)c3ccc(Cl)cc3)nc3c(sc4ncccc43)c2=O)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is FURURMJAVLRXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O3S2/c1-2-14-34-20-11-5-17(6-12-20)15-31-26(33)24-23(21-4-3-13-29-25(21)36-24)30-27(31)35-16-22(32)18-7-9-19(28)10-8-18/h3-13H,2,14-16H2,1H3.
What are the key properties of 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 536.08 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-propoxyphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 46507494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).