(2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide

C20H18ClN3O2S — CID 9384008

IUPAC(2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
SMILESC[C@H](Oc1ccc(C#N)cc1Cl)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C20H18ClN3O2S/c1-12(26-17-8-7-13(10-22)9-16(17)21)19(25)24-20-15(11-23)14-5-3-2-4-6-18(14)27-20/h7-9,12H,2-6H2,1H3,(H,24,25)/t12-/m0/s1
InChIKeyROODTPHFLZXSJD-LBPRGKRZSA-N
MW399.90 g/mol
LogP4.82
Rot. Bonds4

About (2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide

(2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide (PubChem CID 9384008) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is (2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
PubChem CID9384008
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name(2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
SMILESC[C@H](Oc1ccc(C#N)cc1Cl)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C20H18ClN3O2S/c1-12(26-17-8-7-13(10-22)9-16(17)21)19(25)24-20-15(11-23)14-5-3-2-4-6-18(14)27-20/h7-9,12H,2-6H2,1H3,(H,24,25)/t12-/m0/s1
InChIKeyROODTPHFLZXSJD-LBPRGKRZSA-N
XLogP4.82
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 8976306
methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3744339
[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
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
3-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 958576
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
[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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 55459760
2-(2-chloro-4-cyanophenoxy)-N-methylpropanamide
CID 60667353
[(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
[(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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23999882

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide?
The IUPAC name of (2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide (CID 9384008) is (2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide?
The canonical SMILES for (2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide is C[C@H](Oc1ccc(C#N)cc1Cl)C(=O)Nc1sc2c(c1C#N)CCCCC2.
What is the InChIKey of (2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide?
The InChIKey is ROODTPHFLZXSJD-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-12(26-17-8-7-13(10-22)9-16(17)21)19(25)24-20-15(11-23)14-5-3-2-4-6-18(14)27-20/h7-9,12H,2-6H2,1H3,(H,24,25)/t12-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide?
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide has a molecular weight of 399.90 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide is sourced from PubChem (CID 9384008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).