ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C12H16N2O3S — CID 71120816

IUPACethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1NC(N)=O)CCCC2
InChIInChI=1S/C12H16N2O3S/c1-2-17-11(15)10-9(14-12(13)16)7-5-3-4-6-8(7)18-10/h2-6H2,1H3,(H3,13,14,16)
InChIKeyOZFRCNXGDRREFM-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.29
Rot. Bonds3

About ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 71120816) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID71120816
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1NC(N)=O)CCCC2
InChIInChI=1S/C12H16N2O3S/c1-2-17-11(15)10-9(14-12(13)16)7-5-3-4-6-8(7)18-10/h2-6H2,1H3,(H3,13,14,16)
InChIKeyOZFRCNXGDRREFM-UHFFFAOYSA-N
XLogP2.29
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23761106
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22034334
ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 1015754
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;2,2,2-trifluoroacetic acid
CID 159189776
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 95987557
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 71120816) is ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(c1NC(N)=O)CCCC2.
What is the InChIKey of ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is OZFRCNXGDRREFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-17-11(15)10-9(14-12(13)16)7-5-3-4-6-8(7)18-10/h2-6H2,1H3,(H3,13,14,16).
What are the key properties of ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 71120816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).