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

C17H15BrN2O2S — CID 4511123

IUPAC3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1Br
InChIInChI=1S/C17H15BrN2O2S/c1-22-14-7-6-10(8-13(14)18)16(21)20-17-12(9-19)11-4-2-3-5-15(11)23-17/h6-8H,2-5H2,1H3,(H,20,21)
InChIKeyYQLXSLNHVRNNRF-UHFFFAOYSA-N
MW391.29 g/mol
LogP4.52
Rot. Bonds3

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

3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide (PubChem CID 4511123) has the molecular formula C17H15BrN2O2S and a molecular weight of 391.29 g/mol. Its IUPAC name is 3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide
PubChem CID4511123
Molecular FormulaC17H15BrN2O2S
Molecular Weight391.29 g/mol
Exact Mass390.00
IUPAC Name3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1Br
InChIInChI=1S/C17H15BrN2O2S/c1-22-14-7-6-10(8-13(14)18)16(21)20-17-12(9-19)11-4-2-3-5-15(11)23-17/h6-8H,2-5H2,1H3,(H,20,21)
InChIKeyYQLXSLNHVRNNRF-UHFFFAOYSA-N
XLogP4.52
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 958576
2-[(3-bromo-4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503423
3-[(4-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-4-methoxybenzamide
CID 5043453
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methoxybenzamide
CID 962467
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
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)-2-methoxybenzamide
CID 2175832
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methoxybenzamide
CID 4155584
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2,4-dimethoxybenzamide
CID 5176968
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(difluoromethoxy)-3-ethoxybenzamide
CID 4867897

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide (CID 4511123) is 3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide is COc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1Br.
What is the InChIKey of 3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide?
The InChIKey is YQLXSLNHVRNNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2S/c1-22-14-7-6-10(8-13(14)18)16(21)20-17-12(9-19)11-4-2-3-5-15(11)23-17/h6-8H,2-5H2,1H3,(H,20,21).
What are the key properties of 3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide?
3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide has a molecular weight of 391.29 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxybenzamide is sourced from PubChem (CID 4511123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).