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

C12H16N2O3S — CID 2887176

IUPACmethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
SMILESCOC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIInChI=1S/C12H16N2O3S/c1-6-3-4-7-8(5-6)18-11(9(7)10(13)15)14-12(16)17-2/h6H,3-5H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyDJRQKFAWYAJZSS-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.15
Rot. Bonds2

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

methyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate (PubChem CID 2887176) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
PubChem CID2887176
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Namemethyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
SMILESCOC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIInChI=1S/C12H16N2O3S/c1-6-3-4-7-8(5-6)18-11(9(7)10(13)15)14-12(16)17-2/h6H,3-5H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyDJRQKFAWYAJZSS-UHFFFAOYSA-N
XLogP2.15
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.15
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
2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 616673
2-Amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2862027
2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2852749
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-(4-Methylbenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 673603
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
2-Amino-4,5,6,7-tetrahydro-6-propylbenzo(b)thiophene-3-carboxamide
CID 2887357

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
The IUPAC name of methyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate (CID 2887176) is methyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate.
What is the SMILES notation for methyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
The canonical SMILES for methyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate is COC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2.
What is the InChIKey of methyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
The InChIKey is DJRQKFAWYAJZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-6-3-4-7-8(5-6)18-11(9(7)10(13)15)14-12(16)17-2/h6H,3-5H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of methyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate?
methyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate has a molecular weight of 268.34 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate is sourced from PubChem (CID 2887176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).