(4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol

C12H11Br2NO2S — CID 167190299

IUPAC(4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol
SMILESCOc1cc(NC(O)c2ccc(Br)s2)ccc1Br
InChIInChI=1S/C12H11Br2NO2S/c1-17-9-6-7(2-3-8(9)13)15-12(16)10-4-5-11(14)18-10/h2-6,12,15-16H,1H3
InChIKeyKGZXGQRSTMKCSK-UHFFFAOYSA-N
MW393.10 g/mol
LogP4.38
Rot. Bonds4

About (4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol

(4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol (PubChem CID 167190299) has the molecular formula C12H11Br2NO2S and a molecular weight of 393.10 g/mol. Its IUPAC name is (4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol.

Molecular Properties

Compound Name(4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol
PubChem CID167190299
Molecular FormulaC12H11Br2NO2S
Molecular Weight393.10 g/mol
Exact Mass390.89
IUPAC Name(4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol
SMILESCOc1cc(NC(O)c2ccc(Br)s2)ccc1Br
InChIInChI=1S/C12H11Br2NO2S/c1-17-9-6-7(2-3-8(9)13)15-12(16)10-4-5-11(14)18-10/h2-6,12,15-16H,1H3
InChIKeyKGZXGQRSTMKCSK-UHFFFAOYSA-N
XLogP4.38
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.10
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline
CID 107621272
(4-bromo-2,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methanol
CID 105056992
4-bromo-N-heptan-4-yl-3-methoxyaniline
CID 82858432
(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methanol
CID 61081568
4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methoxyaniline
CID 82857898
4-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-3-methylaniline
CID 63419250
(5-bromothiophen-2-yl)-(2,4,5-trimethoxyphenyl)methanol
CID 61081754
N-[1-(5-bromothiophen-2-yl)ethyl]-3,5-dimethoxyaniline
CID 54898292
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-3-methoxyaniline
CID 114910028
(4-bromo-3-methoxyphenyl)hydrazine
CID 54372982
2-(4-bromo-3-methoxyanilino)-N'-hydroxypropanimidamide
CID 82867913
2-(3-bromo-4-methoxyphenyl)-1-(5-bromothiophen-2-yl)ethanol
CID 63893838

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol?
The IUPAC name of (4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol (CID 167190299) is (4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol.
What is the SMILES notation for (4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol?
The canonical SMILES for (4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol is COc1cc(NC(O)c2ccc(Br)s2)ccc1Br.
What is the InChIKey of (4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol?
The InChIKey is KGZXGQRSTMKCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NO2S/c1-17-9-6-7(2-3-8(9)13)15-12(16)10-4-5-11(14)18-10/h2-6,12,15-16H,1H3.
What are the key properties of (4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol?
(4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol has a molecular weight of 393.10 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methoxyanilino)-(5-bromothiophen-2-yl)methanol is sourced from PubChem (CID 167190299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).