propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate

C12H17NO2S — CID 116655659

IUPACpropan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate
SMILESCC(C)OC(=O)NC1CCCc2sccc21
InChIInChI=1S/C12H17NO2S/c1-8(2)15-12(14)13-10-4-3-5-11-9(10)6-7-16-11/h6-8,10H,3-5H2,1-2H3,(H,13,14)
InChIKeyDBGCOTWBLSKCJJ-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.26
Rot. Bonds2

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

propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate (PubChem CID 116655659) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate
PubChem CID116655659
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namepropan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate
SMILESCC(C)OC(=O)NC1CCCc2sccc21
InChIInChI=1S/C12H17NO2S/c1-8(2)15-12(14)13-10-4-3-5-11-9(10)6-7-16-11/h6-8,10H,3-5H2,1-2H3,(H,13,14)
InChIKeyDBGCOTWBLSKCJJ-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 103515455
2-amino-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
CID 62844385
(2S)-2-amino-3,3-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butanamide
CID 62844565
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
CID 62842841
N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide
CID 125142184
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 62840901
2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 13037002
methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate
CID 55121918
N-[(1R)-1-cyclopentylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81393881
methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
CID 62840360
4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid
CID 62841859
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide
CID 64593278

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate?
The IUPAC name of propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate (CID 116655659) is propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate.
What is the SMILES notation for propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate?
The canonical SMILES for propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate is CC(C)OC(=O)NC1CCCc2sccc21.
What is the InChIKey of propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate?
The InChIKey is DBGCOTWBLSKCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8(2)15-12(14)13-10-4-3-5-11-9(10)6-7-16-11/h6-8,10H,3-5H2,1-2H3,(H,13,14).
What are the key properties of propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate?
propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate has a molecular weight of 239.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate is sourced from PubChem (CID 116655659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).