5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide

C16H15BrN2O2S — CID 4202020

IUPAC5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide
SMILESN#Cc1c(NC(=O)c2ccc(Br)o2)sc2c1CCCCCC2
InChIInChI=1S/C16H15BrN2O2S/c17-14-8-7-12(21-14)15(20)19-16-11(9-18)10-5-3-1-2-4-6-13(10)22-16/h7-8H,1-6H2,(H,19,20)
InChIKeyBATWUJPVIFTMJY-UHFFFAOYSA-N
MW379.28 g/mol
LogP4.89
Rot. Bonds2

About 5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide

5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide (PubChem CID 4202020) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is 5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide
PubChem CID4202020
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC Name5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide
SMILESN#Cc1c(NC(=O)c2ccc(Br)o2)sc2c1CCCCCC2
InChIInChI=1S/C16H15BrN2O2S/c17-14-8-7-12(21-14)15(20)19-16-11(9-18)10-5-3-1-2-4-6-13(10)22-16/h7-8H,1-6H2,(H,19,20)
InChIKeyBATWUJPVIFTMJY-UHFFFAOYSA-N
XLogP4.89
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide with MolForge

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Related Compounds

5-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)furan-2-carboxamide
CID 671952
5-bromo-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)furan-2-carboxamide
CID 43430842
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7770361
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
5-bromo-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carboxamide
CID 2970338
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide
CID 18587249
5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide
CID 19450249
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxamide
CID 60778618
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 16879806
propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3111267

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide (CID 4202020) is 5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide is N#Cc1c(NC(=O)c2ccc(Br)o2)sc2c1CCCCCC2.
What is the InChIKey of 5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide?
The InChIKey is BATWUJPVIFTMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c17-14-8-7-12(21-14)15(20)19-16-11(9-18)10-5-3-1-2-4-6-13(10)22-16/h7-8H,1-6H2,(H,19,20).
What are the key properties of 5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide?
5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide has a molecular weight of 379.28 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)furan-2-carboxamide is sourced from PubChem (CID 4202020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).