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

C13H18N2O3S — CID 2789770

IUPACethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
SMILESCCOC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIInChI=1S/C13H18N2O3S/c1-3-18-13(17)15-12-10(11(14)16)8-5-4-7(2)6-9(8)19-12/h7H,3-6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyJMTDUNDCFKPJFA-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.54
Rot. Bonds3

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

ethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate (PubChem CID 2789770) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is ethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
PubChem CID2789770
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Nameethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
SMILESCCOC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIInChI=1S/C13H18N2O3S/c1-3-18-13(17)15-12-10(11(14)16)8-5-4-7(2)6-9(8)19-12/h7H,3-6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyJMTDUNDCFKPJFA-UHFFFAOYSA-N
XLogP2.54
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-((Cyclopropylcarbonyl)amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673481
2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2852749
2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 616673
Methyl (3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
CID 2887176
2-Amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2862027
2-Amino-4,5,6,7-tetrahydro-6-propylbenzo(b)thiophene-3-carboxamide
CID 2887357
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 4390429
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-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2861874

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
The IUPAC name of ethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate (CID 2789770) is ethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate.
What is the SMILES notation for ethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
The canonical SMILES for ethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate is CCOC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2.
What is the InChIKey of ethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
The InChIKey is JMTDUNDCFKPJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-18-13(17)15-12-10(11(14)16)8-5-4-7(2)6-9(8)19-12/h7H,3-6H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of ethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
ethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate has a molecular weight of 282.37 g/mol, XLogP of 2.54, 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-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate is sourced from PubChem (CID 2789770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).