ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride

C18H21Cl2N3O2S — CID 69269790

IUPACethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride
SMILESCCOC(=O)Nc1ccc(NCc2csc3ccccc23)cc1N.Cl.Cl
InChIInChI=1S/C18H19N3O2S.2ClH/c1-2-23-18(22)21-16-8-7-13(9-15(16)19)20-10-12-11-24-17-6-4-3-5-14(12)17;;/h3-9,11,20H,2,10,19H2,1H3,(H,21,22);2*1H
InChIKeyBZKBFMVGHSEZOP-UHFFFAOYSA-N
MW414.36 g/mol
LogP5.51
Rot. Bonds5

About ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride

ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride (PubChem CID 69269790) has the molecular formula C18H21Cl2N3O2S and a molecular weight of 414.36 g/mol. Its IUPAC name is ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride.

Molecular Properties

Compound Nameethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride
PubChem CID69269790
Molecular FormulaC18H21Cl2N3O2S
Molecular Weight414.36 g/mol
Exact Mass413.07
IUPAC Nameethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride
SMILESCCOC(=O)Nc1ccc(NCc2csc3ccccc23)cc1N.Cl.Cl
InChIInChI=1S/C18H19N3O2S.2ClH/c1-2-23-18(22)21-16-8-7-13(9-15(16)19)20-10-12-11-24-17-6-4-3-5-14(12)17;;/h3-9,11,20H,2,10,19H2,1H3,(H,21,22);2*1H
InChIKeyBZKBFMVGHSEZOP-UHFFFAOYSA-N
XLogP5.51
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-amino-4-[(2-fluorophenyl)methylamino]phenyl]carbamate
CID 129011684
ethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 10042590
1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine
CID 115125075
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110
ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate
CID 134493537
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid
CID 72548935
ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 10269475
N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
CID 60962379
N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline
CID 63418536
N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline
CID 63418099
ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate
CID 10019763
1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115377092

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride?
The IUPAC name of ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride (CID 69269790) is ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride.
What is the SMILES notation for ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride?
The canonical SMILES for ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride is CCOC(=O)Nc1ccc(NCc2csc3ccccc23)cc1N.Cl.Cl.
What is the InChIKey of ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride?
The InChIKey is BZKBFMVGHSEZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S.2ClH/c1-2-23-18(22)21-16-8-7-13(9-15(16)19)20-10-12-11-24-17-6-4-3-5-14(12)17;;/h3-9,11,20H,2,10,19H2,1H3,(H,21,22);2*1H.
What are the key properties of ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride?
ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride has a molecular weight of 414.36 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride is sourced from PubChem (CID 69269790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).