2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid;3-(1,3-thiazol-5-ylsulfanyl)pyridine-2-carboxamide

C29H24N6O5S4 — CID 90242582

IUPAC2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid;3-(1,3-thiazol-5-ylsulfanyl)pyridine-2-carboxamide
SMILESCOc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)NCC(=O)O)cc1.NC(=O)c1ncccc1Sc1cncs1
InChIInChI=1S/C20H17N3O4S2.C9H7N3OS2/c1-27-13-5-7-14(8-6-13)28-15-9-10-17(29-16-4-2-3-11-21-16)23-19(15)20(26)22-12-18(24)25;10-9(13)8-6(2-1-3-12-8)15-7-4-11-5-14-7/h2-11H,12H2,1H3,(H,22,26)(H,24,25);1-5H,(H2,10,13)
InChIKeyWYWSKOHOJWXVLQ-UHFFFAOYSA-N
MW664.82 g/mol
LogP5.39
Rot. Bonds11

About 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid;3-(1,3-thiazol-5-ylsulfanyl)pyridine-2-carboxamide

2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid;3-(1,3-thiazol-5-ylsulfanyl)pyridine-2-carboxamide (PubChem CID 90242582) has the molecular formula C29H24N6O5S4 and a molecular weight of 664.82 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid;3-(1,3-thiazol-5-ylsulfanyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid;3-(1,3-thiazol-5-ylsulfanyl)pyridine-2-carboxamide
PubChem CID90242582
Molecular FormulaC29H24N6O5S4
Molecular Weight664.82 g/mol
Exact Mass664.07
IUPAC Name2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid;3-(1,3-thiazol-5-ylsulfanyl)pyridine-2-carboxamide
SMILESCOc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)NCC(=O)O)cc1.NC(=O)c1ncccc1Sc1cncs1
InChIInChI=1S/C20H17N3O4S2.C9H7N3OS2/c1-27-13-5-7-14(8-6-13)28-15-9-10-17(29-16-4-2-3-11-21-16)23-19(15)20(26)22-12-18(24)25;10-9(13)8-6(2-1-3-12-8)15-7-4-11-5-14-7/h2-11H,12H2,1H3,(H,22,26)(H,24,25);1-5H,(H2,10,13)
InChIKeyWYWSKOHOJWXVLQ-UHFFFAOYSA-N
XLogP5.39
TPSA170.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.82
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid;3-(1,3-thiazol-5-ylsulfanyl)pyridine-2-carboxamide?
The IUPAC name of 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid;3-(1,3-thiazol-5-ylsulfanyl)pyridine-2-carboxamide (CID 90242582) is 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid;3-(1,3-thiazol-5-ylsulfanyl)pyridine-2-carboxamide.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid;3-(1,3-thiazol-5-ylsulfanyl)pyridine-2-carboxamide?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid;3-(1,3-thiazol-5-ylsulfanyl)pyridine-2-carboxamide is COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)NCC(=O)O)cc1.NC(=O)c1ncccc1Sc1cncs1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid;3-(1,3-thiazol-5-ylsulfanyl)pyridine-2-carboxamide?
The InChIKey is WYWSKOHOJWXVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2.C9H7N3OS2/c1-27-13-5-7-14(8-6-13)28-15-9-10-17(29-16-4-2-3-11-21-16)23-19(15)20(26)22-12-18(24)25;10-9(13)8-6(2-1-3-12-8)15-7-4-11-5-14-7/h2-11H,12H2,1H3,(H,22,26)(H,24,25);1-5H,(H2,10,13).
What are the key properties of 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid;3-(1,3-thiazol-5-ylsulfanyl)pyridine-2-carboxamide?
2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid;3-(1,3-thiazol-5-ylsulfanyl)pyridine-2-carboxamide has a molecular weight of 664.82 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid;3-(1,3-thiazol-5-ylsulfanyl)pyridine-2-carboxamide is sourced from PubChem (CID 90242582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).