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

C26H18FNO4S — CID 4173417

IUPACmethyl 4-(4-fluorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C26H18FNO4S/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)
InChIKeyDMGWPYNYHVMAJF-UHFFFAOYSA-N
MW459.50 g/mol
LogP6.22
Rot. Bonds4

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

methyl 4-(4-fluorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (PubChem CID 4173417) has the molecular formula C26H18FNO4S and a molecular weight of 459.50 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
PubChem CID4173417
Molecular FormulaC26H18FNO4S
Molecular Weight459.50 g/mol
Exact Mass459.09
IUPAC Namemethyl 4-(4-fluorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C26H18FNO4S/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)
InChIKeyDMGWPYNYHVMAJF-UHFFFAOYSA-N
XLogP6.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 56.22
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

methyl 4-(4-fluorophenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 5121938
methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 4244195
methyl 4-(4-fluorophenyl)-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1012501
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2353793
trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7122391
cis-(1R,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7122389
methyl 4-(4-fluorophenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 3617960
methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate
CID 3523738
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
methyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
CID 2971056

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (CID 4173417) is methyl 4-(4-fluorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of methyl 4-(4-fluorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The InChIKey is DMGWPYNYHVMAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FNO4S/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-fluorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
methyl 4-(4-fluorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate has a molecular weight of 459.50 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 4173417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).