methyl 4-(4-chlorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate

C26H18ClNO4S — CID 3602053

IUPACmethyl 4-(4-chlorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C26H18ClNO4S/c1-31-26(30)23-19(15-10-12-16(27)13-11-15)14-33-25(23)28-24(29)22-17-6-2-4-8-20(17)32-21-9-5-3-7-18(21)22/h2-14,22H,1H3,(H,28,29)
InChIKeyGZGIVVXBBRLWOD-UHFFFAOYSA-N
MW475.95 g/mol
LogP6.73
Rot. Bonds4

About methyl 4-(4-chlorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate

methyl 4-(4-chlorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (PubChem CID 3602053) has the molecular formula C26H18ClNO4S and a molecular weight of 475.95 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
PubChem CID3602053
Molecular FormulaC26H18ClNO4S
Molecular Weight475.95 g/mol
Exact Mass475.06
IUPAC Namemethyl 4-(4-chlorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C26H18ClNO4S/c1-31-26(30)23-19(15-10-12-16(27)13-11-15)14-33-25(23)28-24(29)22-17-6-2-4-8-20(17)32-21-9-5-3-7-18(21)22/h2-14,22H,1H3,(H,28,29)
InChIKeyGZGIVVXBBRLWOD-UHFFFAOYSA-N
XLogP6.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.95
LogP ≤ 56.73
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (CID 3602053) is methyl 4-(4-chlorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The InChIKey is GZGIVVXBBRLWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClNO4S/c1-31-26(30)23-19(15-10-12-16(27)13-11-15)14-33-25(23)28-24(29)22-17-6-2-4-8-20(17)32-21-9-5-3-7-18(21)22/h2-14,22H,1H3,(H,28,29).
What are the key properties of methyl 4-(4-chlorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
methyl 4-(4-chlorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate has a molecular weight of 475.95 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 3602053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).