[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C16H20N2O4S — CID 11932843

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C16H20N2O4S/c17-15(21)12-3-4-23-16(12)18-13(19)8-22-14(20)7-11-6-9-1-2-10(11)5-9/h3-4,9-11H,1-2,5-8H2,(H2,17,21)(H,18,19)/t9-,10+,11-/m0/s1
InChIKeyBRLBZCHETMKIEO-AXFHLTTASA-N
MW336.41 g/mol
LogP2.15
Rot. Bonds6

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11932843) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11932843
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C16H20N2O4S/c17-15(21)12-3-4-23-16(12)18-13(19)8-22-14(20)7-11-6-9-1-2-10(11)5-9/h3-4,9-11H,1-2,5-8H2,(H2,17,21)(H,18,19)/t9-,10+,11-/m0/s1
InChIKeyBRLBZCHETMKIEO-AXFHLTTASA-N
XLogP2.15
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-anilino-2-oxoethyl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174519
(2-anilino-2-oxoethyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23739831
[2-(2-bromoanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556753
ethyl 2-[[2-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 18556594
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556660
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174508
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11901437
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23765081
[2-(2-benzoylanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556497
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11901440
[2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932916
[2-(4-nitroanilino)-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174563

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11932843) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is NC(=O)c1ccsc1NC(=O)COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is BRLBZCHETMKIEO-AXFHLTTASA-N. The full InChI is InChI=1S/C16H20N2O4S/c17-15(21)12-3-4-23-16(12)18-13(19)8-22-14(20)7-11-6-9-1-2-10(11)5-9/h3-4,9-11H,1-2,5-8H2,(H2,17,21)(H,18,19)/t9-,10+,11-/m0/s1.
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 336.41 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11932843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).