ethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

C12H16ClNO4S2 — CID 87464418

IUPACethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(S(=O)(=O)Cl)c(C)c2CC1
InChIInChI=1S/C12H16ClNO4S2/c1-3-18-12(15)14-6-4-9-8(2)11(20(13,16)17)19-10(9)5-7-14/h3-7H2,1-2H3
InChIKeyWTJLDSURNUDLJD-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.54
Rot. Bonds2

About ethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

ethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 87464418) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is ethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID87464418
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Nameethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(S(=O)(=O)Cl)c(C)c2CC1
InChIInChI=1S/C12H16ClNO4S2/c1-3-18-12(15)14-6-4-9-8(2)11(20(13,16)17)19-10(9)5-7-14/h3-7H2,1-2H3
InChIKeyWTJLDSURNUDLJD-UHFFFAOYSA-N
XLogP2.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 87464418) is ethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2sc(S(=O)(=O)Cl)c(C)c2CC1.
What is the InChIKey of ethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is WTJLDSURNUDLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-3-18-12(15)14-6-4-9-8(2)11(20(13,16)17)19-10(9)5-7-14/h3-7H2,1-2H3.
What are the key properties of ethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chlorosulfonyl-3-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 87464418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).