3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide

C21H23FN4O2S — CID 86891114

IUPAC3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide
SMILESN#Cc1c(NC(=O)CN(CCC(N)=O)c2ccc(F)cc2)sc2c1CCCCC2
InChIInChI=1S/C21H23FN4O2S/c22-14-6-8-15(9-7-14)26(11-10-19(24)27)13-20(28)25-21-17(12-23)16-4-2-1-3-5-18(16)29-21/h6-9H,1-5,10-11,13H2,(H2,24,27)(H,25,28)
InChIKeyDTZKOXANOOFRPI-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.35
Rot. Bonds7

About 3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide

3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide (PubChem CID 86891114) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide
PubChem CID86891114
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide
SMILESN#Cc1c(NC(=O)CN(CCC(N)=O)c2ccc(F)cc2)sc2c1CCCCC2
InChIInChI=1S/C21H23FN4O2S/c22-14-6-8-15(9-7-14)26(11-10-19(24)27)13-20(28)25-21-17(12-23)16-4-2-1-3-5-18(16)29-21/h6-9H,1-5,10-11,13H2,(H2,24,27)(H,25,28)
InChIKeyDTZKOXANOOFRPI-UHFFFAOYSA-N
XLogP3.35
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide with MolForge

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propanamide
CID 19591053
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetamide
CID 26649156
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478267
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-(4-fluorophenoxy)ethyl-methylamino]propanamide
CID 24507598
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 8703871
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-ethylphenyl)methyl-methylamino]acetamide
CID 8025615
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195895
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3933795

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide?
The IUPAC name of 3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide (CID 86891114) is 3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide.
What is the SMILES notation for 3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide?
The canonical SMILES for 3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide is N#Cc1c(NC(=O)CN(CCC(N)=O)c2ccc(F)cc2)sc2c1CCCCC2.
What is the InChIKey of 3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide?
The InChIKey is DTZKOXANOOFRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c22-14-6-8-15(9-7-14)26(11-10-19(24)27)13-20(28)25-21-17(12-23)16-4-2-1-3-5-18(16)29-21/h6-9H,1-5,10-11,13H2,(H2,24,27)(H,25,28).
What are the key properties of 3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide?
3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide has a molecular weight of 414.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 86891114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).