2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid

C12H11BrN2O2S2 — CID 68925156

IUPAC2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid
SMILESO=C(O)NCCc1cc(Sc2cccnc2)c(Br)s1
InChIInChI=1S/C12H11BrN2O2S2/c13-11-10(18-9-2-1-4-14-7-9)6-8(19-11)3-5-15-12(16)17/h1-2,4,6-7,15H,3,5H2,(H,16,17)
InChIKeyJYUMDVSSFDIAQK-UHFFFAOYSA-N
MW359.27 g/mol
LogP3.87
Rot. Bonds5

About 2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid

2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid (PubChem CID 68925156) has the molecular formula C12H11BrN2O2S2 and a molecular weight of 359.27 g/mol. Its IUPAC name is 2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid.

Molecular Properties

Compound Name2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid
PubChem CID68925156
Molecular FormulaC12H11BrN2O2S2
Molecular Weight359.27 g/mol
Exact Mass357.94
IUPAC Name2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid
SMILESO=C(O)NCCc1cc(Sc2cccnc2)c(Br)s1
InChIInChI=1S/C12H11BrN2O2S2/c13-11-10(18-9-2-1-4-14-7-9)6-8(19-11)3-5-15-12(16)17/h1-2,4,6-7,15H,3,5H2,(H,16,17)
InChIKeyJYUMDVSSFDIAQK-UHFFFAOYSA-N
XLogP3.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid
CID 87624081
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4-pyridin-3-ylsulfanylbenzoic acid
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2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 103752224
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
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CID 65306899
5-bromo-N,4-dimethyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 79954703
(2R)-2-amino-2-phenyl-N-(2-pyridin-3-ylethyl)acetamide
CID 61177946
acetic acid;3-(2-methylpropylsulfanyl)pyridine
CID 174761350
4-bromo-3-methyl-N-(2-pyridin-3-ylethyl)benzamide
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6-pyridin-3-ylsulfanyl-2,3-dihydro-1-benzofuran-5-ol
CID 14484919

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid?
The IUPAC name of 2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid (CID 68925156) is 2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid.
What is the SMILES notation for 2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid?
The canonical SMILES for 2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid is O=C(O)NCCc1cc(Sc2cccnc2)c(Br)s1.
What is the InChIKey of 2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid?
The InChIKey is JYUMDVSSFDIAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S2/c13-11-10(18-9-2-1-4-14-7-9)6-8(19-11)3-5-15-12(16)17/h1-2,4,6-7,15H,3,5H2,(H,16,17).
What are the key properties of 2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid?
2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid has a molecular weight of 359.27 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-pyridin-3-ylsulfanylthiophen-2-yl)ethylcarbamic acid is sourced from PubChem (CID 68925156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).