methyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate

C14H22N2O3S2 — CID 103418052

IUPACmethyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCSCC2)c(OC(C)C)c1N
InChIInChI=1S/C14H22N2O3S2/c1-9(2)19-11-10(15)12(14(17)18-3)21-13(11)16-5-4-7-20-8-6-16/h9H,4-8,15H2,1-3H3
InChIKeyFSPREXNFLANLAN-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.85
Rot. Bonds4

About methyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate

methyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate (PubChem CID 103418052) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is methyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate
PubChem CID103418052
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Namemethyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCSCC2)c(OC(C)C)c1N
InChIInChI=1S/C14H22N2O3S2/c1-9(2)19-11-10(15)12(14(17)18-3)21-13(11)16-5-4-7-20-8-6-16/h9H,4-8,15H2,1-3H3
InChIKeyFSPREXNFLANLAN-UHFFFAOYSA-N
XLogP2.85
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate with MolForge

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Related Compounds

3-amino-N-methyl-5-piperidin-1-yl-4-propan-2-yloxythiophene-2-carboxamide
CID 103419914
(3-amino-4-propan-2-yloxy-5-pyrrolidin-1-ylthiophen-2-yl)-cyclopropylmethanone
CID 103418958
methyl 3-amino-5-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methoxythiophene-2-carboxylate
CID 106840044
methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103419607
4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate
CID 103418425
methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
CID 103418422
1-(3-amino-4-methoxy-5-piperidin-1-ylthiophen-2-yl)-2-methylpropan-1-one
CID 103419843
1-[3-amino-5-(3,3-dimethylpiperidin-1-yl)-4-propan-2-yloxythiophen-2-yl]ethanone
CID 103422514
1-[3-amino-5-(1,4-diazepan-1-yl)-4-propan-2-yloxythiophen-2-yl]propan-1-one
CID 103524860
3-amino-4-methoxy-N-methyl-5-pyrrolidin-1-ylthiophene-2-carboxamide
CID 103418885
methyl 3-amino-4-methoxy-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103506297
3-amino-N-methyl-5-(3-methylpiperidin-1-yl)-4-propan-2-yloxythiophene-2-carboxamide
CID 103419553

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate (CID 103418052) is methyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate is COC(=O)c1sc(N2CCCSCC2)c(OC(C)C)c1N.
What is the InChIKey of methyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate?
The InChIKey is FSPREXNFLANLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-9(2)19-11-10(15)12(14(17)18-3)21-13(11)16-5-4-7-20-8-6-16/h9H,4-8,15H2,1-3H3.
What are the key properties of methyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate?
methyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate has a molecular weight of 330.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate is sourced from PubChem (CID 103418052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).