(2S)-2-cyano-N-cyclopentyl-3-oxo-3-(4H-thieno[3,2-c]chromen-2-yl)propanamide

C20H18N2O3S — CID 98284942

IUPAC(2S)-2-cyano-N-cyclopentyl-3-oxo-3-(4H-thieno[3,2-c]chromen-2-yl)propanamide
SMILESN#C[C@H](C(=O)NC1CCCC1)C(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C20H18N2O3S/c21-10-15(20(24)22-13-5-1-2-6-13)18(23)17-9-12-11-25-16-8-4-3-7-14(16)19(12)26-17/h3-4,7-9,13,15H,1-2,5-6,11H2,(H,22,24)/t15-/m0/s1
InChIKeyVIYPKSNZEJFFLQ-HNNXBMFYSA-N
MW366.44 g/mol
LogP3.69
Rot. Bonds4

About (2S)-2-cyano-N-cyclopentyl-3-oxo-3-(4H-thieno[3,2-c]chromen-2-yl)propanamide

(2S)-2-cyano-N-cyclopentyl-3-oxo-3-(4H-thieno[3,2-c]chromen-2-yl)propanamide (PubChem CID 98284942) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is (2S)-2-cyano-N-cyclopentyl-3-oxo-3-(4H-thieno[3,2-c]chromen-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-cyclopentyl-3-oxo-3-(4H-thieno[3,2-c]chromen-2-yl)propanamide
PubChem CID98284942
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name(2S)-2-cyano-N-cyclopentyl-3-oxo-3-(4H-thieno[3,2-c]chromen-2-yl)propanamide
SMILESN#C[C@H](C(=O)NC1CCCC1)C(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C20H18N2O3S/c21-10-15(20(24)22-13-5-1-2-6-13)18(23)17-9-12-11-25-16-8-4-3-7-14(16)19(12)26-17/h3-4,7-9,13,15H,1-2,5-6,11H2,(H,22,24)/t15-/m0/s1
InChIKeyVIYPKSNZEJFFLQ-HNNXBMFYSA-N
XLogP3.69
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[1-(cyclohexylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18104059
4H-thieno[3,2-c]chromene-2-carboxylate
CID 2113887
N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 55951082
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 129422145
N-(2,3-dihydro-1H-inden-1-yl)-4H-thieno[3,2-c]chromene-2-carboxamide
CID 46171578
N'-(3-methylbutanoyl)-4H-thieno[3,2-c]chromene-2-carbohydrazide
CID 24543025
N-[2-(propan-2-ylcarbamoylamino)phenyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 55964946
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620878
9H-fluoren-9-yl 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253140
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253168
[(1R)-2-oxocyclopentyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621467
N-[(2R)-1-methoxypropan-2-yl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 41187110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-cyclopentyl-3-oxo-3-(4H-thieno[3,2-c]chromen-2-yl)propanamide?
The IUPAC name of (2S)-2-cyano-N-cyclopentyl-3-oxo-3-(4H-thieno[3,2-c]chromen-2-yl)propanamide (CID 98284942) is (2S)-2-cyano-N-cyclopentyl-3-oxo-3-(4H-thieno[3,2-c]chromen-2-yl)propanamide.
What is the SMILES notation for (2S)-2-cyano-N-cyclopentyl-3-oxo-3-(4H-thieno[3,2-c]chromen-2-yl)propanamide?
The canonical SMILES for (2S)-2-cyano-N-cyclopentyl-3-oxo-3-(4H-thieno[3,2-c]chromen-2-yl)propanamide is N#C[C@H](C(=O)NC1CCCC1)C(=O)c1cc2c(s1)-c1ccccc1OC2.
What is the InChIKey of (2S)-2-cyano-N-cyclopentyl-3-oxo-3-(4H-thieno[3,2-c]chromen-2-yl)propanamide?
The InChIKey is VIYPKSNZEJFFLQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c21-10-15(20(24)22-13-5-1-2-6-13)18(23)17-9-12-11-25-16-8-4-3-7-14(16)19(12)26-17/h3-4,7-9,13,15H,1-2,5-6,11H2,(H,22,24)/t15-/m0/s1.
What are the key properties of (2S)-2-cyano-N-cyclopentyl-3-oxo-3-(4H-thieno[3,2-c]chromen-2-yl)propanamide?
(2S)-2-cyano-N-cyclopentyl-3-oxo-3-(4H-thieno[3,2-c]chromen-2-yl)propanamide has a molecular weight of 366.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-cyclopentyl-3-oxo-3-(4H-thieno[3,2-c]chromen-2-yl)propanamide is sourced from PubChem (CID 98284942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).