[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate

C17H14N2O4S — CID 9381686

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)[C@H]1COc2ccccc2C1
InChIInChI=1S/C17H14N2O4S/c18-8-12-5-6-24-16(12)19-15(20)10-23-17(21)13-7-11-3-1-2-4-14(11)22-9-13/h1-6,13H,7,9-10H2,(H,19,20)/t13-/m1/s1
InChIKeyCEQSESVXYCVEGU-CYBMUJFWSA-N
MW342.38 g/mol
LogP2.35
Rot. Bonds4

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 9381686) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID9381686
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)[C@H]1COc2ccccc2C1
InChIInChI=1S/C17H14N2O4S/c18-8-12-5-6-24-16(12)19-15(20)10-23-17(21)13-7-11-3-1-2-4-14(11)22-9-13/h1-6,13H,7,9-10H2,(H,19,20)/t13-/m1/s1
InChIKeyCEQSESVXYCVEGU-CYBMUJFWSA-N
XLogP2.35
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate with MolForge

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 3912539
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381684
(2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 42920781
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46639086
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638835
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
(3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7192367
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697703
[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 94870978
N-(2-cyanophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 60675908
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065810
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 29331188

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate (CID 9381686) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate is N#Cc1ccsc1NC(=O)COC(=O)[C@H]1COc2ccccc2C1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is CEQSESVXYCVEGU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H14N2O4S/c18-8-12-5-6-24-16(12)19-15(20)10-23-17(21)13-7-11-3-1-2-4-14(11)22-9-13/h1-6,13H,7,9-10H2,(H,19,20)/t13-/m1/s1.
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 342.38 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 9381686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).