(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide

C23H29N3O2S — CID 9494928

IUPAC(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
SMILESCCOc1ccc(CN(C)[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1
InChIInChI=1S/C23H29N3O2S/c1-4-28-18-12-10-17(11-13-18)15-26(3)16(2)22(27)25-23-20(14-24)19-8-6-5-7-9-21(19)29-23/h10-13,16H,4-9,15H2,1-3H3,(H,25,27)/t16-/m1/s1
InChIKeyVTHOAESNEIGBES-MRXNPFEDSA-N
MW411.57 g/mol
LogP4.75
Rot. Bonds7

About (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide

(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide (PubChem CID 9494928) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
PubChem CID9494928
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
SMILESCCOc1ccc(CN(C)[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1
InChIInChI=1S/C23H29N3O2S/c1-4-28-18-12-10-17(11-13-18)15-26(3)16(2)22(27)25-23-20(14-24)19-8-6-5-7-9-21(19)29-23/h10-13,16H,4-9,15H2,1-3H3,(H,25,27)/t16-/m1/s1
InChIKeyVTHOAESNEIGBES-MRXNPFEDSA-N
XLogP4.75
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide with MolForge

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 8799132
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 24506948
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide
CID 111496764
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanamide
CID 4795561
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-ethylphenyl)methyl-methylamino]acetamide
CID 8025615
[(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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 55421290
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 1298124
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19446528
(2S)-N-(2,6-dimethylphenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 9494913

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide?
The IUPAC name of (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide (CID 9494928) is (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide.
What is the SMILES notation for (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide?
The canonical SMILES for (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide is CCOc1ccc(CN(C)[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1.
What is the InChIKey of (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide?
The InChIKey is VTHOAESNEIGBES-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-4-28-18-12-10-17(11-13-18)15-26(3)16(2)22(27)25-23-20(14-24)19-8-6-5-7-9-21(19)29-23/h10-13,16H,4-9,15H2,1-3H3,(H,25,27)/t16-/m1/s1.
What are the key properties of (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide?
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide has a molecular weight of 411.57 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 9494928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).