2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide

C19H30N2O3S — CID 71461320

IUPAC2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1C(C)(C)CC2
InChIInChI=1S/C19H30N2O3S/c1-18(2,3)11-13(22)21-17-14(16(23)20-9-10-24-6)15-12(25-17)7-8-19(15,4)5/h7-11H2,1-6H3,(H,20,23)(H,21,22)
InChIKeyIFDNPDHNPZKLBU-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.72
Rot. Bonds6

About 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide

2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide (PubChem CID 71461320) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide
PubChem CID71461320
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1C(C)(C)CC2
InChIInChI=1S/C19H30N2O3S/c1-18(2,3)11-13(22)21-17-14(16(23)20-9-10-24-6)15-12(25-17)7-8-19(15,4)5/h7-11H2,1-6H3,(H,20,23)(H,21,22)
InChIKeyIFDNPDHNPZKLBU-UHFFFAOYSA-N
XLogP3.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

2-(propanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3000134
Methyl [3-(cyclopropylcarbamoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamate
CID 1247559
N-(2-methoxyethyl)-2-[(2-piperidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26551661
2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 71450519
N-(cyclopropylmethyl)-2-(3,3-dimethylbutanoylamino)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide
CID 71452368
2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 71454089
N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-dimethylbutanamide
CID 71454090
N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophen-2-yl]-3,3-dimethylbutanamide
CID 71459578
2-(cyclopentanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 71463044
2-isobutyramido-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475023
2-(2-morpholinoacetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 675342
2-(pentanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2941851

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide (CID 71461320) is 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide is COCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1C(C)(C)CC2.
What is the InChIKey of 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide?
The InChIKey is IFDNPDHNPZKLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-18(2,3)11-13(22)21-17-14(16(23)20-9-10-24-6)15-12(25-17)7-8-19(15,4)5/h7-11H2,1-6H3,(H,20,23)(H,21,22).
What are the key properties of 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide?
2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide has a molecular weight of 366.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutanoylamino)-N-(2-methoxyethyl)-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 71461320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).