3-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide

C14H12BrNO2S — CID 98559419

IUPAC3-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide
SMILESO=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1sccc1Br
InChIInChI=1S/C14H12BrNO2S/c15-10-5-6-19-13(10)14(18)16-12-9-4-2-1-3-8(9)7-11(12)17/h1-6,11-12,17H,7H2,(H,16,18)/t11-,12+/m0/s1
InChIKeyVNLKGDHLPCGGHX-NWDGAFQWSA-N
MW338.23 g/mol
LogP2.90
Rot. Bonds2

About 3-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide

3-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide (PubChem CID 98559419) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is 3-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide
PubChem CID98559419
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name3-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide
SMILESO=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1sccc1Br
InChIInChI=1S/C14H12BrNO2S/c15-10-5-6-19-13(10)14(18)16-12-9-4-2-1-3-8(9)7-11(12)17/h1-6,11-12,17H,7H2,(H,16,18)/t11-,12+/m0/s1
InChIKeyVNLKGDHLPCGGHX-NWDGAFQWSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(2-bromo-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide
CID 114312819
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methoxythiophene-2-carboxamide
CID 96526031
5-bromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-carboxamide
CID 103816737
5-bromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiophene-3-carboxamide
CID 61369497
4,5-dibromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide
CID 61367590
3-bromo-N-(9H-fluoren-9-yl)thiophene-2-carboxamide
CID 3770577
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(tetrazol-1-yl)thiophene-2-carboxamide
CID 110903617
2,4-dibromo-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103883197
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 103816966
3-bromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide
CID 61368559
2-bromo-6-fluoro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide
CID 115867109
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 103625677

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide (CID 98559419) is 3-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide is O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?
The InChIKey is VNLKGDHLPCGGHX-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c15-10-5-6-19-13(10)14(18)16-12-9-4-2-1-3-8(9)7-11(12)17/h1-6,11-12,17H,7H2,(H,16,18)/t11-,12+/m0/s1.
What are the key properties of 3-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?
3-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide has a molecular weight of 338.23 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 98559419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).