[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate

C17H24N2O4S — CID 41226602

IUPAC[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C17H24N2O4S/c1-3-18-17(22)19-15(20)11(2)23-16(21)14-10-12-8-6-4-5-7-9-13(12)24-14/h10-11H,3-9H2,1-2H3,(H2,18,19,20,22)/t11-/m0/s1
InChIKeyVKEFNFMENUDHNU-NSHDSACASA-N
MW352.46 g/mol
LogP2.80
Rot. Bonds4

About [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate (PubChem CID 41226602) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
PubChem CID41226602
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C17H24N2O4S/c1-3-18-17(22)19-15(20)11(2)23-16(21)14-10-12-8-6-4-5-7-9-13(12)24-14/h10-11H,3-9H2,1-2H3,(H2,18,19,20,22)/t11-/m0/s1
InChIKeyVKEFNFMENUDHNU-NSHDSACASA-N
XLogP2.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 15945194
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623223
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
CID 8943218
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352043
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351934
[(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
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505585
[(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
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 55418371

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate (CID 41226602) is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate is CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc2c(s1)CCCCCC2.
What is the InChIKey of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate?
The InChIKey is VKEFNFMENUDHNU-NSHDSACASA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-3-18-17(22)19-15(20)11(2)23-16(21)14-10-12-8-6-4-5-7-9-13(12)24-14/h10-11H,3-9H2,1-2H3,(H2,18,19,20,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate?
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate is sourced from PubChem (CID 41226602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).