methyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate

C18H19NO4S — CID 46534361

IUPACmethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)C1COc2ccccc2C1)c1cccs1
InChIInChI=1S/C18H19NO4S/c1-22-17(20)10-14(16-7-4-8-24-16)19-18(21)13-9-12-5-2-3-6-15(12)23-11-13/h2-8,13-14H,9-11H2,1H3,(H,19,21)
InChIKeyDYBMJNNSFZTUDL-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.72
Rot. Bonds5

About methyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate

methyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate (PubChem CID 46534361) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate
PubChem CID46534361
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)C1COc2ccccc2C1)c1cccs1
InChIInChI=1S/C18H19NO4S/c1-22-17(20)10-14(16-7-4-8-24-16)19-18(21)13-9-12-5-2-3-6-15(12)23-11-13/h2-8,13-14H,9-11H2,1H3,(H,19,21)
InChIKeyDYBMJNNSFZTUDL-UHFFFAOYSA-N
XLogP2.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 52534914
methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 95581147
methyl 3-(piperidine-4-carbonylamino)-3-thiophen-2-ylpropanoate
CID 43709862
methyl 3-[(3-aminocyclopentanecarbonyl)amino]-3-thiophen-2-ylpropanoate
CID 66009978
methyl 3-(1,3-thiazolidine-4-carbonylamino)-3-thiophen-2-ylpropanoate
CID 43709882
methyl 3-[[1-(dimethylcarbamoyl)piperidine-4-carbonyl]amino]-3-thiophen-2-ylpropanoate
CID 46493250
methyl 3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 86917257
N-[1-(4-bromophenyl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041091
N-(4-hydroxybutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 81042134
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid
CID 119201079
N-(4-chloro-1-methoxybutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106155714
N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 114305640

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate (CID 46534361) is methyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)C1COc2ccccc2C1)c1cccs1.
What is the InChIKey of methyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate?
The InChIKey is DYBMJNNSFZTUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-22-17(20)10-14(16-7-4-8-24-16)19-18(21)13-9-12-5-2-3-6-15(12)23-11-13/h2-8,13-14H,9-11H2,1H3,(H,19,21).
What are the key properties of methyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate?
methyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 345.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 46534361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).