methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C20H24N2O4S2 — CID 55697892

IUPACmethyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCNC(=O)c2cccs2)sc2c1CCCCC2
InChIInChI=1S/C20H24N2O4S2/c1-26-20(25)17-13-7-3-2-4-8-14(13)28-19(17)22-16(23)10-5-11-21-18(24)15-9-6-12-27-15/h6,9,12H,2-5,7-8,10-11H2,1H3,(H,21,24)(H,22,23)
InChIKeyUUKKXCPQFDEWTB-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.01
Rot. Bonds7

About methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 55697892) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID55697892
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Namemethyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCNC(=O)c2cccs2)sc2c1CCCCC2
InChIInChI=1S/C20H24N2O4S2/c1-26-20(25)17-13-7-3-2-4-8-14(13)28-19(17)22-16(23)10-5-11-21-18(24)15-9-6-12-27-15/h6,9,12H,2-5,7-8,10-11H2,1H3,(H,21,24)(H,22,23)
InChIKeyUUKKXCPQFDEWTB-UHFFFAOYSA-N
XLogP4.01
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4,5-dimethyl-2-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-3-carboxylate
CID 51182401
methyl 2-[4-(methylamino)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 61252877
methyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645969
methyl 2-(heptanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3368509
methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653
N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55380644
2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 4215488
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4740471
methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 54789566
methyl 2-(3-phenylpropylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19650127
3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 56500560

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 55697892) is methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCNC(=O)c2cccs2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is UUKKXCPQFDEWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-26-20(25)17-13-7-3-2-4-8-14(13)28-19(17)22-16(23)10-5-11-21-18(24)15-9-6-12-27-15/h6,9,12H,2-5,7-8,10-11H2,1H3,(H,21,24)(H,22,23).
What are the key properties of methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 420.56 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 55697892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).