methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate

C16H18N2O5S — CID 164521212

IUPACmethyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
SMILESCOC(=O)c1cc2sc(N(C)C(=O)NC3CCCC3)cc2oc1=O
InChIInChI=1S/C16H18N2O5S/c1-18(16(21)17-9-5-3-4-6-9)13-8-11-12(24-13)7-10(14(19)22-2)15(20)23-11/h7-9H,3-6H2,1-2H3,(H,17,21)
InChIKeyREAYGYDKZSQYIB-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.73
Rot. Bonds3

About methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate

methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate (PubChem CID 164521212) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
PubChem CID164521212
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Namemethyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
SMILESCOC(=O)c1cc2sc(N(C)C(=O)NC3CCCC3)cc2oc1=O
InChIInChI=1S/C16H18N2O5S/c1-18(16(21)17-9-5-3-4-6-9)13-8-11-12(24-13)7-10(14(19)22-2)15(20)23-11/h7-9H,3-6H2,1-2H3,(H,17,21)
InChIKeyREAYGYDKZSQYIB-UHFFFAOYSA-N
XLogP2.73
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The IUPAC name of methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate (CID 164521212) is methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate.
What is the SMILES notation for methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The canonical SMILES for methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate is COC(=O)c1cc2sc(N(C)C(=O)NC3CCCC3)cc2oc1=O.
What is the InChIKey of methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The InChIKey is REAYGYDKZSQYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-18(16(21)17-9-5-3-4-6-9)13-8-11-12(24-13)7-10(14(19)22-2)15(20)23-11/h7-9H,3-6H2,1-2H3,(H,17,21).
What are the key properties of methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclopentylcarbamoyl(methyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate is sourced from PubChem (CID 164521212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).