methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate

C10H13NO2S — CID 131270641

IUPACmethyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CCCNC2
InChIInChI=1S/C10H13NO2S/c1-13-10(12)9-5-7-6-11-4-2-3-8(7)14-9/h5,11H,2-4,6H2,1H3
InChIKeyRRBDUBLXCULKRB-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.57
Rot. Bonds1

About methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate

methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate (PubChem CID 131270641) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate
PubChem CID131270641
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Namemethyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CCCNC2
InChIInChI=1S/C10H13NO2S/c1-13-10(12)9-5-7-6-11-4-2-3-8(7)14-9/h5,11H,2-4,6H2,1H3
InChIKeyRRBDUBLXCULKRB-UHFFFAOYSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5,6-dihydro-4H-thieno[2,3-c]pyrrole-2-carboxylate
CID 55252787
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
ethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylate;hydrochloride
CID 66523915
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
methyl 5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylate
CID 134341773
N-cyclohexyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide;hydrobromide
CID 138111140
(4-methoxycarbonylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623818
methyl 7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxylate
CID 138987651
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate
CID 167735324
N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide
CID 167970684
methyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 83985741

Frequently Asked Questions

What is the IUPAC name of methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate?
The IUPAC name of methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate (CID 131270641) is methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate.
What is the SMILES notation for methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate?
The canonical SMILES for methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate is COC(=O)c1cc2c(s1)CCCNC2.
What is the InChIKey of methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate?
The InChIKey is RRBDUBLXCULKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-13-10(12)9-5-7-6-11-4-2-3-8(7)14-9/h5,11H,2-4,6H2,1H3.
What are the key properties of methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate?
methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate has a molecular weight of 211.29 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate is sourced from PubChem (CID 131270641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).