tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate

C14H17ClN2O2S — CID 107237120

IUPACtert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1sc2ccccc2c1Cl
InChIInChI=1S/C14H17ClN2O2S/c1-14(2,3)19-13(18)17-16-8-11-12(15)9-6-4-5-7-10(9)20-11/h4-7,16H,8H2,1-3H3,(H,17,18)
InChIKeyASVPYXHCPCSLSS-UHFFFAOYSA-N
MW312.82 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate

tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate (PubChem CID 107237120) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate
PubChem CID107237120
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Nametert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1sc2ccccc2c1Cl
InChIInChI=1S/C14H17ClN2O2S/c1-14(2,3)19-13(18)17-16-8-11-12(15)9-6-4-5-7-10(9)20-11/h4-7,16H,8H2,1-3H3,(H,17,18)
InChIKeyASVPYXHCPCSLSS-UHFFFAOYSA-N
XLogP4.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate
CID 107236645
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol
CID 54895686
tert-butyl N-dibenzothiophen-4-ylcarbamate
CID 10946489
tert-butyl N-[(1-methylindol-3-yl)methylamino]carbamate
CID 107236890
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 60702970
4-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]phenol
CID 115603303
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]-N-propylpropanamide
CID 60664128
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol
CID 65315393
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline
CID 63476646
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine
CID 63453706
tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate
CID 107237369

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate?
The IUPAC name of tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate (CID 107237120) is tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate?
The canonical SMILES for tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate is CC(C)(C)OC(=O)NNCc1sc2ccccc2c1Cl.
What is the InChIKey of tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate?
The InChIKey is ASVPYXHCPCSLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-14(2,3)19-13(18)17-16-8-11-12(15)9-6-4-5-7-10(9)20-11/h4-7,16H,8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate?
tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate has a molecular weight of 312.82 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chloro-1-benzothiophen-2-yl)methylamino]carbamate is sourced from PubChem (CID 107237120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).