ethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate

C12H16N2O3S — CID 717675

IUPACethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
SMILESCCOC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C12H16N2O3S/c1-2-17-12(16)14-11-9(10(13)15)7-5-3-4-6-8(7)18-11/h2-6H2,1H3,(H2,13,15)(H,14,16)
InChIKeySOADTUPUPCKNLJ-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.29
Rot. Bonds3

About ethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate

ethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate (PubChem CID 717675) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
PubChem CID717675
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
SMILESCCOC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C12H16N2O3S/c1-2-17-12(16)14-11-9(10(13)15)7-5-3-4-6-8(7)18-11/h2-6H2,1H3,(H2,13,15)(H,14,16)
InChIKeySOADTUPUPCKNLJ-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

2-((Cyclopropylcarbonyl)amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673481
Methyl (3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
CID 2887176
methyl N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamate
CID 2162673
2-[(2-Ethylbutanoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3652254
2-Acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 678521
2-(Propoxycarbonylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 1586072
2-[(2,2-dimethylpropanoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3260381
Methyl [4-ethyl-5-methyl-3-(1-piperidinylcarbonyl)-2-thienyl]carbamate
CID 1245049
Methyl [3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate
CID 1247559
ethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
CID 2789770
Methyl [6-methyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]carbamate
CID 2970970
2-[(Acetylcarbamothioyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4497942

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
The IUPAC name of ethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate (CID 717675) is ethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate.
What is the SMILES notation for ethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
The canonical SMILES for ethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate is CCOC(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of ethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
The InChIKey is SOADTUPUPCKNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-17-12(16)14-11-9(10(13)15)7-5-3-4-6-8(7)18-11/h2-6H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of ethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
ethyl N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate 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 N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate is sourced from PubChem (CID 717675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).