ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate

C12H17N3O3S2 — CID 103418440

IUPACethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2CCSCC2)sc(C(N)=O)c1N
InChIInChI=1S/C12H17N3O3S2/c1-2-18-12(17)7-8(13)9(10(14)16)20-11(7)15-3-5-19-6-4-15/h2-6,13H2,1H3,(H2,14,16)
InChIKeyHEISDQOCOBWYJI-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.16
Rot. Bonds4

About ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate

ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate (PubChem CID 103418440) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
PubChem CID103418440
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Nameethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2CCSCC2)sc(C(N)=O)c1N
InChIInChI=1S/C12H17N3O3S2/c1-2-18-12(17)7-8(13)9(10(14)16)20-11(7)15-3-5-19-6-4-15/h2-6,13H2,1H3,(H2,14,16)
InChIKeyHEISDQOCOBWYJI-UHFFFAOYSA-N
XLogP1.16
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
ethyl 4-amino-5-carbamoyl-2-(4-methylpiperidin-1-yl)thiophene-3-carboxylate
CID 103418841
methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate
CID 103419338
ethyl 5-acetyl-4-amino-2-(1,4-oxazepan-4-yl)thiophene-3-carboxylate
CID 103421769
3-amino-2-N-methyl-5-thiomorpholin-4-ylthiophene-2,4-dicarboxamide
CID 103418473
methyl 4-amino-5-carbamoyl-2-(4,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103421714
ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate
CID 106675035
methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate
CID 103525672
3-amino-5-(4-propan-2-ylpiperidin-1-yl)thiophene-2,4-dicarboxamide
CID 103526786
ethyl 4-amino-5-carbamoyl-2-(cyclopropylmethylamino)thiophene-3-carboxylate
CID 103424634
ethyl 3-amino-4-carbamoyl-5-(3-methylpiperidin-1-yl)thiophene-2-carboxylate
CID 103419510

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate (CID 103418440) is ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate is CCOC(=O)c1c(N2CCSCC2)sc(C(N)=O)c1N.
What is the InChIKey of ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate?
The InChIKey is HEISDQOCOBWYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-2-18-12(17)7-8(13)9(10(14)16)20-11(7)15-3-5-19-6-4-15/h2-6,13H2,1H3,(H2,14,16).
What are the key properties of ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate?
ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate is sourced from PubChem (CID 103418440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).