(3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide

C14H9BrN2O2S — CID 124614699

IUPAC(3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESN#Cc1ccsc1NC(=O)[C@@H]1COc2ccc(Br)cc21
InChIInChI=1S/C14H9BrN2O2S/c15-9-1-2-12-10(5-9)11(7-19-12)13(18)17-14-8(6-16)3-4-20-14/h1-5,11H,7H2,(H,17,18)/t11-/m1/s1
InChIKeyYJLBHFKBTJYNRG-LLVKDONJSA-N
MW349.21 g/mol
LogP3.50
Rot. Bonds2

About (3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide

(3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 124614699) has the molecular formula C14H9BrN2O2S and a molecular weight of 349.21 g/mol. Its IUPAC name is (3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID124614699
Molecular FormulaC14H9BrN2O2S
Molecular Weight349.21 g/mol
Exact Mass347.96
IUPAC Name(3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESN#Cc1ccsc1NC(=O)[C@@H]1COc2ccc(Br)cc21
InChIInChI=1S/C14H9BrN2O2S/c15-9-1-2-12-10(5-9)11(7-19-12)13(18)17-14-8(6-16)3-4-20-14/h1-5,11H,7H2,(H,17,18)/t11-/m1/s1
InChIKeyYJLBHFKBTJYNRG-LLVKDONJSA-N
XLogP3.50
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7192367
1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530483
2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]phenyl]acetic acid
CID 167786782
3-bromo-N-(3-cyanothiophen-2-yl)thiophene-2-carboxamide
CID 60778072
(2S)-N-(3-cyanothiophen-2-yl)oxolane-2-carboxamide
CID 41427173
(2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide
CID 99640389
2-(4-bromoanilino)-N-(3-cyanothiophen-2-yl)acetamide
CID 17428824
4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid
CID 120513418
3-(4-bromophenyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
CID 8544238
(3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97245943
trans-(1S,2S)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40623425
cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40623421

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide (CID 124614699) is (3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide is N#Cc1ccsc1NC(=O)[C@@H]1COc2ccc(Br)cc21.
What is the InChIKey of (3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is YJLBHFKBTJYNRG-LLVKDONJSA-N. The full InChI is InChI=1S/C14H9BrN2O2S/c15-9-1-2-12-10(5-9)11(7-19-12)13(18)17-14-8(6-16)3-4-20-14/h1-5,11H,7H2,(H,17,18)/t11-/m1/s1.
What are the key properties of (3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
(3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 349.21 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 124614699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).