methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate

C31H21Br2N3O6S2 — CID 4051350

IUPACmethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OC)nc1
InChIInChI=1S/C31H21Br2N3O6S2/c1-41-30(39)24-21(16-3-8-19(32)9-4-16)14-43-28(24)35-26(37)18-7-12-23(34-13-18)27(38)36-29-25(31(40)42-2)22(15-44-29)17-5-10-20(33)11-6-17/h3-15H,1-2H3,(H,35,37)(H,36,38)
InChIKeyGHUBFULZMWWSCO-UHFFFAOYSA-N
MW755.47 g/mol
LogP8.14
Rot. Bonds8

About methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate

methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 4051350) has the molecular formula C31H21Br2N3O6S2 and a molecular weight of 755.47 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate
PubChem CID4051350
Molecular FormulaC31H21Br2N3O6S2
Molecular Weight755.47 g/mol
Exact Mass752.92
IUPAC Namemethyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OC)nc1
InChIInChI=1S/C31H21Br2N3O6S2/c1-41-30(39)24-21(16-3-8-19(32)9-4-16)14-43-28(24)35-26(37)18-7-12-23(34-13-18)27(38)36-29-25(31(40)42-2)22(15-44-29)17-5-10-20(33)11-6-17/h3-15H,1-2H3,(H,35,37)(H,36,38)
InChIKeyGHUBFULZMWWSCO-UHFFFAOYSA-N
XLogP8.14
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.47
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate (CID 4051350) is methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)OC)nc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is GHUBFULZMWWSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Br2N3O6S2/c1-41-30(39)24-21(16-3-8-19(32)9-4-16)14-43-28(24)35-26(37)18-7-12-23(34-13-18)27(38)36-29-25(31(40)42-2)22(15-44-29)17-5-10-20(33)11-6-17/h3-15H,1-2H3,(H,35,37)(H,36,38).
What are the key properties of methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 755.47 g/mol, XLogP of 8.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-2-[[6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-3-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4051350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).