2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C22H28N4O3S — CID 55430704

IUPAC2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(C)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C22H28N4O3S/c1-12-7-5-8-13(2)19(12)24-17(27)11-26(4)14(3)21(29)25-22-18(20(23)28)15-9-6-10-16(15)30-22/h5,7-8,14H,6,9-11H2,1-4H3,(H2,23,28)(H,24,27)(H,25,29)
InChIKeyVAJQPRLMBWKDNQ-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.85
Rot. Bonds7

About 2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 55430704) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID55430704
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(C)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIInChI=1S/C22H28N4O3S/c1-12-7-5-8-13(2)19(12)24-17(27)11-26(4)14(3)21(29)25-22-18(20(23)28)15-9-6-10-16(15)30-22/h5,7-8,14H,6,9-11H2,1-4H3,(H2,23,28)(H,24,27)(H,25,29)
InChIKeyVAJQPRLMBWKDNQ-UHFFFAOYSA-N
XLogP2.85
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 24507574
2-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 55431901
2-[[(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 40741491
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17468438
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-[[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9304295
2-[[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55470708
2-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9167371
2-[[2-[benzyl(methyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8901444
(2S)-N-cyclopropyl-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanamide
CID 8557442
2-[(2-bromo-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 43470534

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 55430704) is 2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is Cc1cccc(C)c1NC(=O)CN(C)C(C)C(=O)Nc1sc2c(c1C(N)=O)CCC2.
What is the InChIKey of 2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is VAJQPRLMBWKDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-12-7-5-8-13(2)19(12)24-17(27)11-26(4)14(3)21(29)25-22-18(20(23)28)15-9-6-10-16(15)30-22/h5,7-8,14H,6,9-11H2,1-4H3,(H2,23,28)(H,24,27)(H,25,29).
What are the key properties of 2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 55430704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).