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

C14H18N2O4S — CID 4876569

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2c(s1)CCCCC2)C(=O)NC(N)=O
InChIInChI=1S/C14H18N2O4S/c1-8(12(17)16-14(15)19)20-13(18)11-7-9-5-3-2-4-6-10(9)21-11/h7-8H,2-6H2,1H3,(H3,15,16,17,19)
InChIKeyQMHUTGIDJTVKPV-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.76
Rot. Bonds3

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

[1-(carbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 4876569) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID4876569
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2c(s1)CCCCC2)C(=O)NC(N)=O
InChIInChI=1S/C14H18N2O4S/c1-8(12(17)16-14(15)19)20-13(18)11-7-9-5-3-2-4-6-10(9)21-11/h7-8H,2-6H2,1H3,(H3,15,16,17,19)
InChIKeyQMHUTGIDJTVKPV-UHFFFAOYSA-N
XLogP1.76
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 4876569) is [1-(carbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is CC(OC(=O)c1cc2c(s1)CCCCC2)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is QMHUTGIDJTVKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-8(12(17)16-14(15)19)20-13(18)11-7-9-5-3-2-4-6-10(9)21-11/h7-8H,2-6H2,1H3,(H3,15,16,17,19).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 4876569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).