N-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C23H28N2O6S — CID 42922520

IUPACN-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NC2CCS(=O)(=O)c3ccccc32)C(C)C)c1
InChIInChI=1S/C23H28N2O6S/c1-14(2)21(25-22(26)15-11-16(30-3)13-17(12-15)31-4)23(27)24-19-9-10-32(28,29)20-8-6-5-7-18(19)20/h5-8,11-14,19,21H,9-10H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyCLECCAWYCOGHAV-UHFFFAOYSA-N
MW460.55 g/mol
LogP2.49
Rot. Bonds7

About N-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 42922520) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is N-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID42922520
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC NameN-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NC2CCS(=O)(=O)c3ccccc32)C(C)C)c1
InChIInChI=1S/C23H28N2O6S/c1-14(2)21(25-22(26)15-11-16(30-3)13-17(12-15)31-4)23(27)24-19-9-10-32(28,29)20-8-6-5-7-18(19)20/h5-8,11-14,19,21H,9-10H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyCLECCAWYCOGHAV-UHFFFAOYSA-N
XLogP2.49
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,4-dihydro-2H-chromen-4-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55371020
N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 51877530
cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120676112
3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide
CID 2557479
N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2464302
N-[1-[benzyl(cyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 112812559
N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 94162037
N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide
CID 29289858
3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(1-phenylcyclobutyl)methylamino]butan-2-yl]benzamide
CID 17492145
3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide
CID 124834512
N-[1-[[1-(furan-3-carbonyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 46540408
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
CID 119616306

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 42922520) is N-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(C(=O)NC2CCS(=O)(=O)c3ccccc32)C(C)C)c1.
What is the InChIKey of N-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is CLECCAWYCOGHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-14(2)21(25-22(26)15-11-16(30-3)13-17(12-15)31-4)23(27)24-19-9-10-32(28,29)20-8-6-5-7-18(19)20/h5-8,11-14,19,21H,9-10H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of N-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 460.55 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 42922520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).