(E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate

C26H23Cl2NO7S — CID 20998193

IUPAC(E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate
SMILESCOC(=O)c1c(/[NH+]=c2\cc(-c3ccc(Cl)cc3)oc3ccc(C)cc23)sc2c1CCCC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H22ClNO3S.ClHO4/c1-15-7-12-21-19(13-15)20(14-22(31-21)16-8-10-17(27)11-9-16)28-25-24(26(29)30-2)18-5-3-4-6-23(18)32-25;2-1(3,4)5/h7-14H,3-6H2,1-2H3;(H,2,3,4,5)/b28-20+;
InChIKeyXDPYCQZROYNTSX-UTGUOAKPSA-N
MW564.44 g/mol
LogP0.35
Rot. Bonds3

About (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate

(E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate (PubChem CID 20998193) has the molecular formula C26H23Cl2NO7S and a molecular weight of 564.44 g/mol. Its IUPAC name is (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate.

Molecular Properties

Compound Name(E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate
PubChem CID20998193
Molecular FormulaC26H23Cl2NO7S
Molecular Weight564.44 g/mol
Exact Mass563.06
IUPAC Name(E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate
SMILESCOC(=O)c1c(/[NH+]=c2\cc(-c3ccc(Cl)cc3)oc3ccc(C)cc23)sc2c1CCCC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H22ClNO3S.ClHO4/c1-15-7-12-21-19(13-15)20(14-22(31-21)16-8-10-17(27)11-9-16)28-25-24(26(29)30-2)18-5-3-4-6-23(18)32-25;2-1(3,4)5/h7-14H,3-6H2,1-2H3;(H,2,3,4,5)/b28-20+;
InChIKeyXDPYCQZROYNTSX-UTGUOAKPSA-N
XLogP0.35
TPSA145.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.44
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(furan-2-ylmethyl)azanium perchlorate
CID 20998172
(6-hydroxy-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium perchlorate
CID 20998329
[2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
CID 23411920
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596939
methyl 2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98375041
methyl 2-[[2-(4-chlorophenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 110825242
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-chlorophenyl)furan-2-carboxamide
CID 1325870
methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 134971840
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(4-chlorophenyl)furan-2-carboxamide
CID 4503991
2-[(E)-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 20998170
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
methyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1351461

Frequently Asked Questions

What is the IUPAC name of (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate?
The IUPAC name of (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate (CID 20998193) is (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate.
What is the SMILES notation for (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate?
The canonical SMILES for (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate is COC(=O)c1c(/[NH+]=c2\cc(-c3ccc(Cl)cc3)oc3ccc(C)cc23)sc2c1CCCC2.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate?
The InChIKey is XDPYCQZROYNTSX-UTGUOAKPSA-N. The full InChI is InChI=1S/C26H22ClNO3S.ClHO4/c1-15-7-12-21-19(13-15)20(14-22(31-21)16-8-10-17(27)11-9-16)28-25-24(26(29)30-2)18-5-3-4-6-23(18)32-25;2-1(3,4)5/h7-14H,3-6H2,1-2H3;(H,2,3,4,5)/b28-20+;.
What are the key properties of (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate?
(E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate has a molecular weight of 564.44 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)azanium perchlorate is sourced from PubChem (CID 20998193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).