N-[(5-bromothiophen-2-yl)methyl]-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide

C23H18BrNO3S — CID 27839320

IUPACN-[(5-bromothiophen-2-yl)methyl]-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)N(C)Cc3ccc(Br)s3)cccc2c1=O
InChIInChI=1S/C23H18BrNO3S/c1-14-20(26)17-9-6-10-18(22(17)28-21(14)15-7-4-3-5-8-15)23(27)25(2)13-16-11-12-19(24)29-16/h3-12H,13H2,1-2H3
InChIKeyFQQJCCBEBXXZMZ-UHFFFAOYSA-N
MW468.37 g/mol
LogP5.86
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide

N-[(5-bromothiophen-2-yl)methyl]-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 27839320) has the molecular formula C23H18BrNO3S and a molecular weight of 468.37 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide
PubChem CID27839320
Molecular FormulaC23H18BrNO3S
Molecular Weight468.37 g/mol
Exact Mass467.02
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)N(C)Cc3ccc(Br)s3)cccc2c1=O
InChIInChI=1S/C23H18BrNO3S/c1-14-20(26)17-9-6-10-18(22(17)28-21(14)15-7-4-3-5-8-15)23(27)25(2)13-16-11-12-19(24)29-16/h3-12H,13H2,1-2H3
InChIKeyFQQJCCBEBXXZMZ-UHFFFAOYSA-N
XLogP5.86
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.37
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,3-dimethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-phenylchromene-8-carboxamide
CID 27829025
N-(furan-2-ylmethyl)-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide
CID 17450820
N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-2-phenylchromene-8-carboxamide
CID 26192057
N,3-dimethyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2-phenylchromene-8-carboxamide
CID 135887584
N-butyl-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 18154960
N-ethyl-3-methyl-N-(2-methylprop-2-enyl)-4-oxo-2-phenylchromene-8-carboxamide
CID 31832233
N-(2-ethylsulfonylethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 166187970
N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 55878876
2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18098557
3-methyl-4-oxo-2-phenyl-N-(2-pyrrol-1-ylethyl)chromene-8-carboxamide
CID 125433000
8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 18108125
8-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 166196840

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide (CID 27839320) is N-[(5-bromothiophen-2-yl)methyl]-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide is Cc1c(-c2ccccc2)oc2c(C(=O)N(C)Cc3ccc(Br)s3)cccc2c1=O.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide?
The InChIKey is FQQJCCBEBXXZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO3S/c1-14-20(26)17-9-6-10-18(22(17)28-21(14)15-7-4-3-5-8-15)23(27)25(2)13-16-11-12-19(24)29-16/h3-12H,13H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide?
N-[(5-bromothiophen-2-yl)methyl]-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 468.37 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N,3-dimethyl-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 27839320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).