methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate

C18H19ClN2O3S2 — CID 56524891

IUPACmethyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CN1CCSCC1
InChIInChI=1S/C18H19ClN2O3S2/c1-24-18(23)16-13(12-4-2-3-5-14(12)19)11-26-17(16)20-15(22)10-21-6-8-25-9-7-21/h2-5,11H,6-10H2,1H3,(H,20,22)
InChIKeyZENVUTXSCKGPKQ-UHFFFAOYSA-N
MW410.95 g/mol
LogP3.84
Rot. Bonds5

About methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate

methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate (PubChem CID 56524891) has the molecular formula C18H19ClN2O3S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate
PubChem CID56524891
Molecular FormulaC18H19ClN2O3S2
Molecular Weight410.95 g/mol
Exact Mass410.05
IUPAC Namemethyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CN1CCSCC1
InChIInChI=1S/C18H19ClN2O3S2/c1-24-18(23)16-13(12-4-2-3-5-14(12)19)11-26-17(16)20-15(22)10-21-6-8-25-9-7-21/h2-5,11H,6-10H2,1H3,(H,20,22)
InChIKeyZENVUTXSCKGPKQ-UHFFFAOYSA-N
XLogP3.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 46667415
methyl 4-(2-chlorophenyl)-2-[[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 24571172
4-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoate
CID 4217639
methyl 4-(2-chlorophenyl)-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]thiophene-3-carboxylate
CID 24569214
methyl 4-(2-chlorophenyl)-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 24565745
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22197093
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22198084
methyl 2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17378458
methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199805
methyl 4-(4-fluorophenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 6278450
methyl 4-(2,5-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199002
methyl 4-(2-chlorophenyl)-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 24569407

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate (CID 56524891) is methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CN1CCSCC1.
What is the InChIKey of methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is ZENVUTXSCKGPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S2/c1-24-18(23)16-13(12-4-2-3-5-14(12)19)11-26-17(16)20-15(22)10-21-6-8-25-9-7-21/h2-5,11H,6-10H2,1H3,(H,20,22).
What are the key properties of methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate?
methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 410.95 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 56524891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).