[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate

C21H22N2O4S — CID 55459760

IUPAC[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1O
InChIInChI=1S/C21H22N2O4S/c1-12-8-9-14(10-17(12)24)21(26)27-13(2)19(25)23-20-16(11-22)15-6-4-3-5-7-18(15)28-20/h8-10,13,24H,3-7H2,1-2H3,(H,23,25)
InChIKeyGMNKXDXAJQYCBX-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.09
Rot. Bonds4

About [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate

[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate (PubChem CID 55459760) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
PubChem CID55459760
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1O
InChIInChI=1S/C21H22N2O4S/c1-12-8-9-14(10-17(12)24)21(26)27-13(2)19(25)23-20-16(11-22)15-6-4-3-5-7-18(15)28-20/h8-10,13,24H,3-7H2,1-2H3,(H,23,25)
InChIKeyGMNKXDXAJQYCBX-UHFFFAOYSA-N
XLogP4.09
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate with MolForge

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Related Compounds

[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 55417421
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383050
[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23999882
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate
CID 55423234
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55999288
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 55425196
[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578520
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 8740810
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 55421290
[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23972095
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061954

Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate?
The IUPAC name of [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate (CID 55459760) is [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate.
What is the SMILES notation for [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate?
The canonical SMILES for [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OC(C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1O.
What is the InChIKey of [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate?
The InChIKey is GMNKXDXAJQYCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-12-8-9-14(10-17(12)24)21(26)27-13(2)19(25)23-20-16(11-22)15-6-4-3-5-7-18(15)28-20/h8-10,13,24H,3-7H2,1-2H3,(H,23,25).
What are the key properties of [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate?
[1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate has a molecular weight of 398.48 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate is sourced from PubChem (CID 55459760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).