2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C21H27N3O3S — CID 24507574

IUPAC2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCc1ccccc1OCCN(C)C(C)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C21H27N3O3S/c1-13-7-4-5-9-16(13)27-12-11-24(3)14(2)20(26)23-21-18(19(22)25)15-8-6-10-17(15)28-21/h4-5,7,9,14H,6,8,10-12H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyRQZUFTLFBXHYNI-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.98
Rot. Bonds8

About 2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 24507574) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID24507574
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCc1ccccc1OCCN(C)C(C)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C21H27N3O3S/c1-13-7-4-5-9-16(13)27-12-11-24(3)14(2)20(26)23-21-18(19(22)25)15-8-6-10-17(15)28-21/h4-5,7,9,14H,6,8,10-12H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyRQZUFTLFBXHYNI-UHFFFAOYSA-N
XLogP2.98
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 55430704
2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 51648920
2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 41135568
2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55846767
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17468438
2-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 55431901
2-[[2-[methyl(2-phenoxyethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8798018
2-[[(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 40741491
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanamide
CID 24595057
methyl 2-[2-(2-methylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4931539
(2S)-N-benzyl-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanamide
CID 27123609

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 24507574) is 2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is Cc1ccccc1OCCN(C)C(C)C(=O)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of 2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is RQZUFTLFBXHYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-13-7-4-5-9-16(13)27-12-11-24(3)14(2)20(26)23-21-18(19(22)25)15-8-6-10-17(15)28-21/h4-5,7,9,14H,6,8,10-12H2,1-3H3,(H2,22,25)(H,23,26).
What are the key properties of 2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 24507574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).