(3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one

C56H39Cl7N8O8S3 — CID 172944878

IUPAC(3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1ccc(Cl)s1.O/N=C(\Cl)c1ccc(Cl)nc1.O=C(CCc1cc(-c2ccc(-n3ccccc3=O)nc2)no1)c1ccc(Cl)s1.O=C(CCc1cc(-c2ccc(Cl)nc2)no1)c1ccc(Cl)s1.O=Cc1ccc(Cl)nc1
InChIInChI=1S/C20H14ClN3O3S.C15H10Cl2N2O2S.C9H7ClOS.C6H4Cl2N2O.C6H4ClNO/c21-18-8-7-17(28-18)16(25)6-5-14-11-15(23-27-14)13-4-9-19(22-12-13)24-10-2-1-3-20(24)26;16-14-5-1-9(8-18-14)11-7-10(21-19-11)2-3-12(20)13-4-6-15(17)22-13;1-2-3-4-7(11)8-5-6-9(10)12-8;7-5-2-1-4(3-9-5)6(8)10-11;7-6-2-1-5(4-9)3-8-6/h1-4,7-12H,5-6H2;1,4-8H,2-3H2;1,5-6H,3-4H2;1-3,11H;1-4H/b;;;10-6-;
InChIKeyACTGGKYRROLORY-ZXEHAEIQSA-N
MW1296.35 g/mol
LogP15.99
Rot. Bonds16

About (3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one

(3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one (PubChem CID 172944878) has the molecular formula C56H39Cl7N8O8S3 and a molecular weight of 1296.35 g/mol. Its IUPAC name is (3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one.

Molecular Properties

Compound Name(3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one
PubChem CID172944878
Molecular FormulaC56H39Cl7N8O8S3
Molecular Weight1296.35 g/mol
Exact Mass1291.99
IUPAC Name(3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1ccc(Cl)s1.O/N=C(\Cl)c1ccc(Cl)nc1.O=C(CCc1cc(-c2ccc(-n3ccccc3=O)nc2)no1)c1ccc(Cl)s1.O=C(CCc1cc(-c2ccc(Cl)nc2)no1)c1ccc(Cl)s1.O=Cc1ccc(Cl)nc1
InChIInChI=1S/C20H14ClN3O3S.C15H10Cl2N2O2S.C9H7ClOS.C6H4Cl2N2O.C6H4ClNO/c21-18-8-7-17(28-18)16(25)6-5-14-11-15(23-27-14)13-4-9-19(22-12-13)24-10-2-1-3-20(24)26;16-14-5-1-9(8-18-14)11-7-10(21-19-11)2-3-12(20)13-4-6-15(17)22-13;1-2-3-4-7(11)8-5-6-9(10)12-8;7-5-2-1-4(3-9-5)6(8)10-11;7-6-2-1-5(4-9)3-8-6/h1-4,7-12H,5-6H2;1,4-8H,2-3H2;1,5-6H,3-4H2;1-3,11H;1-4H/b;;;10-6-;
InChIKeyACTGGKYRROLORY-ZXEHAEIQSA-N
XLogP15.99
TPSA226.49 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001296.35
LogP ≤ 515.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one with MolForge

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Related Compounds

5-chloro-N-[[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide;(3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;5-chloro-N-[[3-[6-(2-oxo-1-pyridinyl)-3-pyridinyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-prop-2-ynylthiophene-2-carboxamide;6-chloropyridine-3-carbaldehyde
CID 172936926
1-[5-[5-[3-(5-Chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one
CID 157073973

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one?
The IUPAC name of (3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one (CID 172944878) is (3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one.
What is the SMILES notation for (3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one?
The canonical SMILES for (3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one is C#CCCC(=O)c1ccc(Cl)s1.O/N=C(\Cl)c1ccc(Cl)nc1.O=C(CCc1cc(-c2ccc(-n3ccccc3=O)nc2)no1)c1ccc(Cl)s1.O=C(CCc1cc(-c2ccc(Cl)nc2)no1)c1ccc(Cl)s1.O=Cc1ccc(Cl)nc1.
What is the InChIKey of (3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one?
The InChIKey is ACTGGKYRROLORY-ZXEHAEIQSA-N. The full InChI is InChI=1S/C20H14ClN3O3S.C15H10Cl2N2O2S.C9H7ClOS.C6H4Cl2N2O.C6H4ClNO/c21-18-8-7-17(28-18)16(25)6-5-14-11-15(23-27-14)13-4-9-19(22-12-13)24-10-2-1-3-20(24)26;16-14-5-1-9(8-18-14)11-7-10(21-19-11)2-3-12(20)13-4-6-15(17)22-13;1-2-3-4-7(11)8-5-6-9(10)12-8;7-5-2-1-4(3-9-5)6(8)10-11;7-6-2-1-5(4-9)3-8-6/h1-4,7-12H,5-6H2;1,4-8H,2-3H2;1,5-6H,3-4H2;1-3,11H;1-4H/b;;;10-6-;.
What are the key properties of (3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one?
(3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one has a molecular weight of 1296.35 g/mol, XLogP of 15.99, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-chloro-N-hydroxypyridine-3-carboximidoyl chloride;6-chloropyridine-3-carbaldehyde;3-[3-(6-chloro-3-pyridinyl)-1,2-oxazol-5-yl]-1-(5-chlorothiophen-2-yl)propan-1-one;1-[5-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-2-pyridinyl]pyridin-2-one;1-(5-chlorothiophen-2-yl)pent-4-yn-1-one is sourced from PubChem (CID 172944878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).