methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C14H12ClNO4S — CID 103601770

IUPACmethyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Cl)o2)sc2c1CCC2
InChIInChI=1S/C14H12ClNO4S/c1-19-14(18)11-7-3-2-4-9(7)21-13(11)16-12(17)8-5-6-10(15)20-8/h5-6H,2-4H2,1H3,(H,16,17)
InChIKeyQDJFKACLADEUMG-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.52
Rot. Bonds3

About methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 103601770) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID103601770
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Namemethyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Cl)o2)sc2c1CCC2
InChIInChI=1S/C14H12ClNO4S/c1-19-14(18)11-7-3-2-4-9(7)21-13(11)16-12(17)8-5-6-10(15)20-8/h5-6H,2-4H2,1H3,(H,16,17)
InChIKeyQDJFKACLADEUMG-UHFFFAOYSA-N
XLogP3.52
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
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
methyl 2-[[5-(tert-butylsulfamoyl)furan-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55763107
methyl 2-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55632929
propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3111267
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
methyl 2-[(2-bromofuran-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 106852854
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
methyl 2-[(5-bromothiophene-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1246977
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282917
methyl 2-[(6-chloropyridine-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 52598426

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 103601770) is methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(Cl)o2)sc2c1CCC2.
What is the InChIKey of methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is QDJFKACLADEUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-19-14(18)11-7-3-2-4-9(7)21-13(11)16-12(17)8-5-6-10(15)20-8/h5-6H,2-4H2,1H3,(H,16,17).
What are the key properties of methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 325.77 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 103601770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).