2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide

C29H30N4O8S — CID 175654389

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCN(Cc1ccccn1)Cc1ccnc2ccccc12)c1cccs1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H22N4OS.C6H8O7/c28-23(22-9-5-15-29-22)26-13-14-27(17-19-6-3-4-11-24-19)16-18-10-12-25-21-8-2-1-7-20(18)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-12,15H,13-14,16-17H2,(H,26,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyNEKIPQTZDCWVQW-UHFFFAOYSA-N
MW594.65 g/mol
LogP2.88
Rot. Bonds13

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide (PubChem CID 175654389) has the molecular formula C29H30N4O8S and a molecular weight of 594.65 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide
PubChem CID175654389
Molecular FormulaC29H30N4O8S
Molecular Weight594.65 g/mol
Exact Mass594.18
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCN(Cc1ccccn1)Cc1ccnc2ccccc12)c1cccs1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H22N4OS.C6H8O7/c28-23(22-9-5-15-29-22)26-13-14-27(17-19-6-3-4-11-24-19)16-18-10-12-25-21-8-2-1-7-20(18)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-12,15H,13-14,16-17H2,(H,26,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyNEKIPQTZDCWVQW-UHFFFAOYSA-N
XLogP2.88
TPSA190.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide
CID 171670990
N-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]thiophene-2-carboxamide
CID 46961978
N-[2-(thiophene-2-carbonylamino)ethyl]pyridine-2-carboxamide
CID 108542652
N-[3-[2,4-difluoro-N-(pyridin-2-ylmethyl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 55889493
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
N-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 78793932
2-hydroxypropane-1,2,3-tricarboxylic acid;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine
CID 171670989
N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111191880
[bis(pyridin-2-ylmethyl)amino]methyl thiophene-2-carboxylate
CID 174963457
N-(3-pyridin-2-yloxypropyl)thiophene-2-carboxamide
CID 19079216
N-[3-oxo-3-(pyridin-2-ylamino)propyl]thiophene-2-carboxamide
CID 51266033
CID 69258575
CID 69258575

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide (CID 175654389) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide is O=C(NCCN(Cc1ccccn1)Cc1ccnc2ccccc12)c1cccs1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide?
The InChIKey is NEKIPQTZDCWVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS.C6H8O7/c28-23(22-9-5-15-29-22)26-13-14-27(17-19-6-3-4-11-24-19)16-18-10-12-25-21-8-2-1-7-20(18)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-12,15H,13-14,16-17H2,(H,26,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide?
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide has a molecular weight of 594.65 g/mol, XLogP of 2.88, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[2-[pyridin-2-ylmethyl(quinolin-4-ylmethyl)amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 175654389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).