2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide

C24H19BrN4O3S2 — CID 87263071

IUPAC2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
SMILESC/C(=N/NC(=O)c1ccc(C(=O)NCc2ccncc2)s1)c1csc(-c2ccc(Br)cc2)c1O
InChIInChI=1S/C24H19BrN4O3S2/c1-14(18-13-33-22(21(18)30)16-2-4-17(25)5-3-16)28-29-24(32)20-7-6-19(34-20)23(31)27-12-15-8-10-26-11-9-15/h2-11,13,30H,12H2,1H3,(H,27,31)(H,29,32)/b28-14-
InChIKeyQEJLDAMIDTWYGU-MUXKCCDJSA-N
MW555.48 g/mol
LogP5.42
Rot. Bonds7

About 2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide

2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide (PubChem CID 87263071) has the molecular formula C24H19BrN4O3S2 and a molecular weight of 555.48 g/mol. Its IUPAC name is 2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
PubChem CID87263071
Molecular FormulaC24H19BrN4O3S2
Molecular Weight555.48 g/mol
Exact Mass554.01
IUPAC Name2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
SMILESC/C(=N/NC(=O)c1ccc(C(=O)NCc2ccncc2)s1)c1csc(-c2ccc(Br)cc2)c1O
InChIInChI=1S/C24H19BrN4O3S2/c1-14(18-13-33-22(21(18)30)16-2-4-17(25)5-3-16)28-29-24(32)20-7-6-19(34-20)23(31)27-12-15-8-10-26-11-9-15/h2-11,13,30H,12H2,1H3,(H,27,31)(H,29,32)/b28-14-
InChIKeyQEJLDAMIDTWYGU-MUXKCCDJSA-N
XLogP5.42
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide (CID 87263071) is 2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide is C/C(=N/NC(=O)c1ccc(C(=O)NCc2ccncc2)s1)c1csc(-c2ccc(Br)cc2)c1O.
What is the InChIKey of 2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide?
The InChIKey is QEJLDAMIDTWYGU-MUXKCCDJSA-N. The full InChI is InChI=1S/C24H19BrN4O3S2/c1-14(18-13-33-22(21(18)30)16-2-4-17(25)5-3-16)28-29-24(32)20-7-6-19(34-20)23(31)27-12-15-8-10-26-11-9-15/h2-11,13,30H,12H2,1H3,(H,27,31)(H,29,32)/b28-14-.
What are the key properties of 2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide?
2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide has a molecular weight of 555.48 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide is sourced from PubChem (CID 87263071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).