methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate

C11H13NO3S2 — CID 80708882

IUPACmethyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
SMILESCOC(=O)CNC(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C11H13NO3S2/c1-15-10(13)5-12-11(14)9-4-7-6-16-3-2-8(7)17-9/h4H,2-3,5-6H2,1H3,(H,12,14)
InChIKeyTZSDDNHYOKTNOK-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.44
Rot. Bonds3

About methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate

methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate (PubChem CID 80708882) has the molecular formula C11H13NO3S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
PubChem CID80708882
Molecular FormulaC11H13NO3S2
Molecular Weight271.36 g/mol
Exact Mass271.03
IUPAC Namemethyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
SMILESCOC(=O)CNC(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C11H13NO3S2/c1-15-10(13)5-12-11(14)9-4-7-6-16-3-2-8(7)17-9/h4H,2-3,5-6H2,1H3,(H,12,14)
InChIKeyTZSDDNHYOKTNOK-UHFFFAOYSA-N
XLogP1.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid
CID 114144327
N-(2-bromo-3-methoxypropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 113274560
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-methoxyethanone
CID 115783386
N-(1-amino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261404
N-[(1-hydroxycyclobutyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 115700141
N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114008438
N-(3,3-difluoro-2-hydroxypropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 103770045
6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 81269085
N-[(4-bromophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 80709060
2-[1-[(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)methyl]cyclobutyl]acetic acid
CID 81265720
N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 106307464
N-[(2R)-1-hydroxybutan-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 113351917

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate?
The IUPAC name of methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate (CID 80708882) is methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate.
What is the SMILES notation for methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate?
The canonical SMILES for methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate is COC(=O)CNC(=O)c1cc2c(s1)CCSC2.
What is the InChIKey of methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate?
The InChIKey is TZSDDNHYOKTNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S2/c1-15-10(13)5-12-11(14)9-4-7-6-16-3-2-8(7)17-9/h4H,2-3,5-6H2,1H3,(H,12,14).
What are the key properties of methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate?
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate has a molecular weight of 271.36 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate is sourced from PubChem (CID 80708882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).