2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide

C29H28N4O3S2 — CID 88852719

IUPAC2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide
SMILESC/C(=N/NC(=O)c1ccc(C(=O)NCCc2ccncc2)s1)c1csc(-c2ccc3c(c2)CCCC3)c1O
InChIInChI=1S/C29H28N4O3S2/c1-18(23-17-37-27(26(23)34)22-7-6-20-4-2-3-5-21(20)16-22)32-33-29(36)25-9-8-24(38-25)28(35)31-15-12-19-10-13-30-14-11-19/h6-11,13-14,16-17,34H,2-5,12,15H2,1H3,(H,31,35)(H,33,36)/b32-18-
InChIKeyJQAJGGZFZDTTQF-CAQPMQTCSA-N
MW544.70 g/mol
LogP5.58
Rot. Bonds8

About 2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide

2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide (PubChem CID 88852719) has the molecular formula C29H28N4O3S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide
PubChem CID88852719
Molecular FormulaC29H28N4O3S2
Molecular Weight544.70 g/mol
Exact Mass544.16
IUPAC Name2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide
SMILESC/C(=N/NC(=O)c1ccc(C(=O)NCCc2ccncc2)s1)c1csc(-c2ccc3c(c2)CCCC3)c1O
InChIInChI=1S/C29H28N4O3S2/c1-18(23-17-37-27(26(23)34)22-7-6-20-4-2-3-5-21(20)16-22)32-33-29(36)25-9-8-24(38-25)28(35)31-15-12-19-10-13-30-14-11-19/h6-11,13-14,16-17,34H,2-5,12,15H2,1H3,(H,31,35)(H,33,36)/b32-18-
InChIKeyJQAJGGZFZDTTQF-CAQPMQTCSA-N
XLogP5.58
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.58
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-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide (CID 88852719) is 2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide is C/C(=N/NC(=O)c1ccc(C(=O)NCCc2ccncc2)s1)c1csc(-c2ccc3c(c2)CCCC3)c1O.
What is the InChIKey of 2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide?
The InChIKey is JQAJGGZFZDTTQF-CAQPMQTCSA-N. The full InChI is InChI=1S/C29H28N4O3S2/c1-18(23-17-37-27(26(23)34)22-7-6-20-4-2-3-5-21(20)16-22)32-33-29(36)25-9-8-24(38-25)28(35)31-15-12-19-10-13-30-14-11-19/h6-11,13-14,16-17,34H,2-5,12,15H2,1H3,(H,31,35)(H,33,36)/b32-18-.
What are the key properties of 2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide?
2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide has a molecular weight of 544.70 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(Z)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-4-ylethyl)thiophene-2,5-dicarboxamide is sourced from PubChem (CID 88852719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).