methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate

C15H14ClNO4S2 — CID 126853476

IUPACmethyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCc3sc(Cl)cc3C2)cc1
InChIInChI=1S/C15H14ClNO4S2/c1-21-15(18)10-2-4-12(5-3-10)23(19,20)17-7-6-13-11(9-17)8-14(16)22-13/h2-5,8H,6-7,9H2,1H3
InChIKeyBPPIAZSKPQNBKH-UHFFFAOYSA-N
MW371.87 g/mol
LogP2.94
Rot. Bonds3

About methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate

methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate (PubChem CID 126853476) has the molecular formula C15H14ClNO4S2 and a molecular weight of 371.87 g/mol. Its IUPAC name is methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate
PubChem CID126853476
Molecular FormulaC15H14ClNO4S2
Molecular Weight371.87 g/mol
Exact Mass371.01
IUPAC Namemethyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCc3sc(Cl)cc3C2)cc1
InChIInChI=1S/C15H14ClNO4S2/c1-21-15(18)10-2-4-12(5-3-10)23(19,20)17-7-6-13-11(9-17)8-14(16)22-13/h2-5,8H,6-7,9H2,1H3
InChIKeyBPPIAZSKPQNBKH-UHFFFAOYSA-N
XLogP2.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate?
The IUPAC name of methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate (CID 126853476) is methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate.
What is the SMILES notation for methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate?
The canonical SMILES for methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N2CCc3sc(Cl)cc3C2)cc1.
What is the InChIKey of methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate?
The InChIKey is BPPIAZSKPQNBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S2/c1-21-15(18)10-2-4-12(5-3-10)23(19,20)17-7-6-13-11(9-17)8-14(16)22-13/h2-5,8H,6-7,9H2,1H3.
What are the key properties of methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate?
methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate has a molecular weight of 371.87 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate is sourced from PubChem (CID 126853476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).