ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate

C18H18ClNO4S — CID 1147024

IUPACethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1CCCO1
InChIInChI=1S/C18H18ClNO4S/c1-2-23-18(22)15-13(11-5-7-12(19)8-6-11)10-25-17(15)20-16(21)14-4-3-9-24-14/h5-8,10,14H,2-4,9H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyDCNCDVDKWWRRQU-CQSZACIVSA-N
MW379.87 g/mol
LogP4.36
Rot. Bonds5

About ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 1147024) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
PubChem CID1147024
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Nameethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1CCCO1
InChIInChI=1S/C18H18ClNO4S/c1-2-23-18(22)15-13(11-5-7-12(19)8-6-11)10-25-17(15)20-16(21)14-4-3-9-24-14/h5-8,10,14H,2-4,9H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyDCNCDVDKWWRRQU-CQSZACIVSA-N
XLogP4.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-fluorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 1072714
[2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] oxolane-2-carboxylate
CID 23852143
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
[2-[[3-ethoxycarbonyl-4-(4-fluorophenyl)thiophen-2-yl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 2098851
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1013046
ethyl 2-[(4-chlorobenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693510
ethyl 5-carbamoyl-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 897989
ethyl 4-(4-chlorophenyl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
CID 4089309
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 1157252

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate (CID 1147024) is ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1CCCO1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is DCNCDVDKWWRRQU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-2-23-18(22)15-13(11-5-7-12(19)8-6-11)10-25-17(15)20-16(21)14-4-3-9-24-14/h5-8,10,14H,2-4,9H2,1H3,(H,20,21)/t14-/m1/s1.
What are the key properties of ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 379.87 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1147024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).