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

C22H24N2O3S2 — CID 16509408

IUPAC[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)c2cc3c(s2)CCCCC3)sc2c1CCCCC2
InChIInChI=1S/C22H24N2O3S2/c23-12-16-15-8-4-2-6-10-18(15)29-21(16)24-20(25)13-27-22(26)19-11-14-7-3-1-5-9-17(14)28-19/h11H,1-10,13H2,(H,24,25)
InChIKeyHCMSCJILEPUPQJ-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.01
Rot. Bonds4

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

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 16509408) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID16509408
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)c2cc3c(s2)CCCCC3)sc2c1CCCCC2
InChIInChI=1S/C22H24N2O3S2/c23-12-16-15-8-4-2-6-10-18(15)29-21(16)24-20(25)13-27-22(26)19-11-14-7-3-1-5-9-17(14)28-19/h11H,1-10,13H2,(H,24,25)
InChIKeyHCMSCJILEPUPQJ-UHFFFAOYSA-N
XLogP5.01
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7649874
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2100426
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 35792292
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 3916553
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7574893
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478267
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 2363966
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8530628
ethyl 2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3986975
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526013
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2365386
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2433713

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 16509408) is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is N#Cc1c(NC(=O)COC(=O)c2cc3c(s2)CCCCC3)sc2c1CCCCC2.
What is the InChIKey of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is HCMSCJILEPUPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c23-12-16-15-8-4-2-6-10-18(15)29-21(16)24-20(25)13-27-22(26)19-11-14-7-3-1-5-9-17(14)28-19/h11H,1-10,13H2,(H,24,25).
What are the key properties of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 428.58 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 16509408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).