ethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate

C24H20ClNO3S2 — CID 87715581

IUPACethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate
SMILESCCOC(=O)c1cnc(Cl)c2c(C(S)Oc3cccc(Cc4ccccc4)c3)csc12
InChIInChI=1S/C24H20ClNO3S2/c1-2-28-23(27)18-13-26-22(25)20-19(14-31-21(18)20)24(30)29-17-10-6-9-16(12-17)11-15-7-4-3-5-8-15/h3-10,12-14,24,30H,2,11H2,1H3
InChIKeyVNRXPZDINQYEIA-UHFFFAOYSA-N
MW470.02 g/mol
LogP6.72
Rot. Bonds7

About ethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate

ethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate (PubChem CID 87715581) has the molecular formula C24H20ClNO3S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is ethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate
PubChem CID87715581
Molecular FormulaC24H20ClNO3S2
Molecular Weight470.02 g/mol
Exact Mass469.06
IUPAC Nameethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate
SMILESCCOC(=O)c1cnc(Cl)c2c(C(S)Oc3cccc(Cc4ccccc4)c3)csc12
InChIInChI=1S/C24H20ClNO3S2/c1-2-28-23(27)18-13-26-22(25)20-19(14-31-21(18)20)24(30)29-17-10-6-9-16(12-17)11-15-7-4-3-5-8-15/h3-10,12-14,24,30H,2,11H2,1H3
InChIKeyVNRXPZDINQYEIA-UHFFFAOYSA-N
XLogP6.72
TPSA48.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-chloro-3-[[3-[2-(4-chlorophenyl)ethoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 86611391
ethyl 3-(2-bromoethyl)-4-chlorothieno[3,2-c]pyridine-7-carboxylate
CID 174549944
ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 58832967
ethyl 4-amino-3-[(3-phenoxyphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
CID 162100170
ethyl 4-amino-3-[(3-benzylsulfanylphenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
CID 160746367
ethyl 4-chloro-3-[[3-methyl-5-[(4-methylphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 58832910
ethyl 4-chloro-3-[[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 87518037
ethyl 4-amino-3-[1-(1,3-dioxol-4-yloxy)-2-phenylethyl]thieno[3,2-c]pyridine-7-carboxylate
CID 67043459
ethyl 4-chloro-3-[[3-[(3,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 58832981
ethyl 4-amino-3-[[3-[(4-methoxyphenyl)methoxy]phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
CID 160618390
ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 56687059
ethyl 4-chloro-3-[[3-[(2,4-difluorophenyl)methoxy]-5-methylphenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylate;methane
CID 158699436

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate?
The IUPAC name of ethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate (CID 87715581) is ethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate?
The canonical SMILES for ethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate is CCOC(=O)c1cnc(Cl)c2c(C(S)Oc3cccc(Cc4ccccc4)c3)csc12.
What is the InChIKey of ethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate?
The InChIKey is VNRXPZDINQYEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO3S2/c1-2-28-23(27)18-13-26-22(25)20-19(14-31-21(18)20)24(30)29-17-10-6-9-16(12-17)11-15-7-4-3-5-8-15/h3-10,12-14,24,30H,2,11H2,1H3.
What are the key properties of ethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate?
ethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 470.02 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-benzylphenoxy)-sulfanylmethyl]-4-chlorothieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 87715581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).