[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

C15H20N2O4S — CID 15945194

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H20N2O4S/c1-9(13(18)17-15(20)16-2)21-14(19)12-8-10-6-4-3-5-7-11(10)22-12/h8-9H,3-7H2,1-2H3,(H2,16,17,18,20)
InChIKeyPKVWMYUJDLQWTP-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.02
Rot. Bonds3

About [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 15945194) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID15945194
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C15H20N2O4S/c1-9(13(18)17-15(20)16-2)21-14(19)12-8-10-6-4-3-5-7-11(10)22-12/h8-9H,3-7H2,1-2H3,(H2,16,17,18,20)
InChIKeyPKVWMYUJDLQWTP-UHFFFAOYSA-N
XLogP2.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
CID 41226602
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623223
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352043
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7043385
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291785
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652323
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291779
(1-anilino-1-oxopropan-2-yl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509431
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238358
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
CID 8943218
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 55418371
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351934

Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 15945194) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is CNC(=O)NC(=O)C(C)OC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is PKVWMYUJDLQWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-9(13(18)17-15(20)16-2)21-14(19)12-8-10-6-4-3-5-7-11(10)22-12/h8-9H,3-7H2,1-2H3,(H2,16,17,18,20).
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 15945194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).