2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C18H14BrN3O3S — CID 2220144

IUPAC2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESN#Cc1c(NC(=O)Cn2c(=O)oc3cc(Br)ccc32)sc2c1CCCC2
InChIInChI=1S/C18H14BrN3O3S/c19-10-5-6-13-14(7-10)25-18(24)22(13)9-16(23)21-17-12(8-20)11-3-1-2-4-15(11)26-17/h5-7H,1-4,9H2,(H,21,23)
InChIKeyIXWNHTXQELPWPS-UHFFFAOYSA-N
MW432.30 g/mol
LogP3.81
Rot. Bonds3

About 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 2220144) has the molecular formula C18H14BrN3O3S and a molecular weight of 432.30 g/mol. Its IUPAC name is 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID2220144
Molecular FormulaC18H14BrN3O3S
Molecular Weight432.30 g/mol
Exact Mass430.99
IUPAC Name2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESN#Cc1c(NC(=O)Cn2c(=O)oc3cc(Br)ccc32)sc2c1CCCC2
InChIInChI=1S/C18H14BrN3O3S/c19-10-5-6-13-14(7-10)25-18(24)22(13)9-16(23)21-17-12(8-20)11-3-1-2-4-15(11)26-17/h5-7H,1-4,9H2,(H,21,23)
InChIKeyIXWNHTXQELPWPS-UHFFFAOYSA-N
XLogP3.81
TPSA88.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 2200903
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3564811
2-(azocan-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 8583837
5-bromo-2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 2415224
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1122049
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(5-oxo-3-thiophen-2-yl-1,2,4-oxadiazol-4-yl)acetamide
CID 47772040
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(1,3-dioxan-2-yl)acetamide
CID 154756416
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 22195796
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-morpholin-4-ylacetamide
CID 705201
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 38966786
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-iodopyrazol-1-yl)acetamide
CID 5295797

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 2220144) is 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is N#Cc1c(NC(=O)Cn2c(=O)oc3cc(Br)ccc32)sc2c1CCCC2.
What is the InChIKey of 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is IXWNHTXQELPWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3S/c19-10-5-6-13-14(7-10)25-18(24)22(13)9-16(23)21-17-12(8-20)11-3-1-2-4-15(11)26-17/h5-7H,1-4,9H2,(H,21,23).
What are the key properties of 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 432.30 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 2220144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).