methyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate

C18H13BrN2O3S — CID 1222708

IUPACmethyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccnc1
InChIInChI=1S/C18H13BrN2O3S/c1-24-18(23)15-14(11-4-6-13(19)7-5-11)10-25-17(15)21-16(22)12-3-2-8-20-9-12/h2-10H,1H3,(H,21,22)
InChIKeyDPURAQKPCCEKQN-UHFFFAOYSA-N
MW417.28 g/mol
LogP4.61
Rot. Bonds4

About methyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate

methyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate (PubChem CID 1222708) has the molecular formula C18H13BrN2O3S and a molecular weight of 417.28 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
PubChem CID1222708
Molecular FormulaC18H13BrN2O3S
Molecular Weight417.28 g/mol
Exact Mass415.98
IUPAC Namemethyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccnc1
InChIInChI=1S/C18H13BrN2O3S/c1-24-18(23)15-14(11-4-6-13(19)7-5-11)10-25-17(15)21-16(22)12-3-2-8-20-9-12/h2-10H,1H3,(H,21,22)
InChIKeyDPURAQKPCCEKQN-UHFFFAOYSA-N
XLogP4.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 54.61
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

CID 45104966
CID 45104966
CID 661910
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CID 896008
CID 896008
CID 1245092
CID 1245092
CID 1277419
CID 1277419
CID 44284796
CID 44284796
CID 53318506
CID 53318506
CID 840043
CID 840043
CID 705283
CID 705283
CID 718827
CID 718827
CID 4325660
CID 4325660
CID 16192696
CID 16192696

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate (CID 1222708) is methyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccnc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
The InChIKey is DPURAQKPCCEKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3S/c1-24-18(23)15-14(11-4-6-13(19)7-5-11)10-25-17(15)21-16(22)12-3-2-8-20-9-12/h2-10H,1H3,(H,21,22).
What are the key properties of methyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate has a molecular weight of 417.28 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1222708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).