1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine

C21H19ClN2OS2 — CID 134081930

IUPAC1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine
SMILESCc1c(-c2csc(C(N)COCc3ccccc3)n2)sc2ccc(Cl)cc12
InChIInChI=1S/C21H19ClN2OS2/c1-13-16-9-15(22)7-8-19(16)27-20(13)18-12-26-21(24-18)17(23)11-25-10-14-5-3-2-4-6-14/h2-9,12,17H,10-11,23H2,1H3
InChIKeyQBSGYTKBORMGQN-UHFFFAOYSA-N
MW414.98 g/mol
LogP6.20
Rot. Bonds6

About 1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine

1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine (PubChem CID 134081930) has the molecular formula C21H19ClN2OS2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine.

Molecular Properties

Compound Name1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine
PubChem CID134081930
Molecular FormulaC21H19ClN2OS2
Molecular Weight414.98 g/mol
Exact Mass414.06
IUPAC Name1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine
SMILESCc1c(-c2csc(C(N)COCc3ccccc3)n2)sc2ccc(Cl)cc12
InChIInChI=1S/C21H19ClN2OS2/c1-13-16-9-15(22)7-8-19(16)27-20(13)18-12-26-21(24-18)17(23)11-25-10-14-5-3-2-4-6-14/h2-9,12,17H,10-11,23H2,1H3
InChIKeyQBSGYTKBORMGQN-UHFFFAOYSA-N
XLogP6.20
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine with MolForge

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Related Compounds

2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole
CID 2742661
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine
CID 134081937
2-phenylmethoxy-1-[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]ethanamine
CID 134081933
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone
CID 146010828
(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
CID 69312581
(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
CID 68939414
4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyridin-2-amine
CID 24878164
3-amino-3-methyl-1-phenylmethoxybutan-2-ol
CID 67509552
4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine
CID 46889888
1-[(7-chloroquinazolin-4-yl)-methylamino]-3-phenylmethoxypropan-2-ol
CID 86941486
(2R)-3-(5-chloro-1-benzothiophen-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155588071
1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]propan-1-amine
CID 61339170

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine?
The IUPAC name of 1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine (CID 134081930) is 1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine.
What is the SMILES notation for 1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine?
The canonical SMILES for 1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine is Cc1c(-c2csc(C(N)COCc3ccccc3)n2)sc2ccc(Cl)cc12.
What is the InChIKey of 1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine?
The InChIKey is QBSGYTKBORMGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2OS2/c1-13-16-9-15(22)7-8-19(16)27-20(13)18-12-26-21(24-18)17(23)11-25-10-14-5-3-2-4-6-14/h2-9,12,17H,10-11,23H2,1H3.
What are the key properties of 1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine?
1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine has a molecular weight of 414.98 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-2-phenylmethoxyethanamine is sourced from PubChem (CID 134081930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).