2-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-2-methylpropanamide

C22H20BrNO3S — CID 70028281

IUPAC2-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-2-methylpropanamide
SMILESCOc1cccc2c1-c1ccc(C(C)(C)C(N)=O)cc1C(c1ccc(Br)s1)O2
InChIInChI=1S/C22H20BrNO3S/c1-22(2,21(24)25)12-7-8-13-14(11-12)20(17-9-10-18(23)28-17)27-16-6-4-5-15(26-3)19(13)16/h4-11,20H,1-3H3,(H2,24,25)
InChIKeyRVCCUPXJADUHEY-UHFFFAOYSA-N
MW458.38 g/mol
LogP5.43
Rot. Bonds4

About 2-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-2-methylpropanamide

2-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-2-methylpropanamide (PubChem CID 70028281) has the molecular formula C22H20BrNO3S and a molecular weight of 458.38 g/mol. Its IUPAC name is 2-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-2-methylpropanamide
PubChem CID70028281
Molecular FormulaC22H20BrNO3S
Molecular Weight458.38 g/mol
Exact Mass457.03
IUPAC Name2-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-2-methylpropanamide
SMILESCOc1cccc2c1-c1ccc(C(C)(C)C(N)=O)cc1C(c1ccc(Br)s1)O2
InChIInChI=1S/C22H20BrNO3S/c1-22(2,21(24)25)12-7-8-13-14(11-12)20(17-9-10-18(23)28-17)27-16-6-4-5-15(26-3)19(13)16/h4-11,20H,1-3H3,(H2,24,25)
InChIKeyRVCCUPXJADUHEY-UHFFFAOYSA-N
XLogP5.43
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-2-methylpropanamide?
The IUPAC name of 2-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-2-methylpropanamide (CID 70028281) is 2-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-2-methylpropanamide?
The canonical SMILES for 2-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-2-methylpropanamide is COc1cccc2c1-c1ccc(C(C)(C)C(N)=O)cc1C(c1ccc(Br)s1)O2.
What is the InChIKey of 2-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-2-methylpropanamide?
The InChIKey is RVCCUPXJADUHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO3S/c1-22(2,21(24)25)12-7-8-13-14(11-12)20(17-9-10-18(23)28-17)27-16-6-4-5-15(26-3)19(13)16/h4-11,20H,1-3H3,(H2,24,25).
What are the key properties of 2-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-2-methylpropanamide?
2-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-2-methylpropanamide has a molecular weight of 458.38 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-2-methylpropanamide is sourced from PubChem (CID 70028281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).