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

C10H12ClNO2S — CID 18929786

IUPACmethyl N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate
SMILESCOC(=O)NC1CCc2sc(Cl)cc2C1
InChIInChI=1S/C10H12ClNO2S/c1-14-10(13)12-7-2-3-8-6(4-7)5-9(11)15-8/h5,7H,2-4H2,1H3,(H,12,13)
InChIKeyZMUNHTWTJQAEHI-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.61
Rot. Bonds1

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

methyl N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate (PubChem CID 18929786) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is methyl N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate
PubChem CID18929786
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Namemethyl N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate
SMILESCOC(=O)NC1CCc2sc(Cl)cc2C1
InChIInChI=1S/C10H12ClNO2S/c1-14-10(13)12-7-2-3-8-6(4-7)5-9(11)15-8/h5,7H,2-4H2,1H3,(H,12,13)
InChIKeyZMUNHTWTJQAEHI-UHFFFAOYSA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)carbamate
CID 10587388
methyl N-(4,5,6,7-tetrahydro-1-benzothiophen-6-yl)carbamate
CID 16638951
5-Methoxycarbonylamino-4,5,6,7-tetrahydrobenzo[b]thiophene
CID 18929756
2-Chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-amine
CID 18929814
2-chloro-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine
CID 83916169
tert-butyl N-(4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate
CID 139917087
4,5,6,7-Tetrahydro-1-benzothiophen-5-ylcarbamic acid
CID 146278852
tert-butyl N-[(2S)-1-(5-chloro-3-cyclopropylthiophen-2-yl)propan-2-yl]carbamate
CID 175189882
tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate
CID 175191733
tert-butyl N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)-N-methylcarbamate
CID 176347639
(5S)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-amine
CID 176347649
(5R)-2-chloro-N-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-amine
CID 176347677

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate?
The IUPAC name of methyl N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate (CID 18929786) is methyl N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate.
What is the SMILES notation for methyl N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate?
The canonical SMILES for methyl N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate is COC(=O)NC1CCc2sc(Cl)cc2C1.
What is the InChIKey of methyl N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate?
The InChIKey is ZMUNHTWTJQAEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-14-10(13)12-7-2-3-8-6(4-7)5-9(11)15-8/h5,7H,2-4H2,1H3,(H,12,13).
What are the key properties of methyl N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate?
methyl N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate has a molecular weight of 245.73 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-5-yl)carbamate is sourced from PubChem (CID 18929786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).