N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-4-fluoro-4-methylsulfonyl-2,3-dihydrothieno[3,2-g]chromene-7-carboxamide

C24H17Cl2FN2O5S2 — CID 131983986

IUPACN-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-4-fluoro-4-methylsulfonyl-2,3-dihydrothieno[3,2-g]chromene-7-carboxamide
SMILESCS(=O)(=O)C1(F)CCOc2cc3sc(C(=O)Nc4cc(Cl)nc(Oc5ccc(Cl)cc5)c4)cc3cc21
InChIInChI=1S/C24H17Cl2FN2O5S2/c1-36(31,32)24(27)6-7-33-18-12-19-13(8-17(18)24)9-20(35-19)23(30)28-15-10-21(26)29-22(11-15)34-16-4-2-14(25)3-5-16/h2-5,8-12H,6-7H2,1H3,(H,28,29,30)
InChIKeyMAQBMZBBCCTSFR-UHFFFAOYSA-N
MW567.45 g/mol
LogP6.60
Rot. Bonds5

About N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-4-fluoro-4-methylsulfonyl-2,3-dihydrothieno[3,2-g]chromene-7-carboxamide

N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-4-fluoro-4-methylsulfonyl-2,3-dihydrothieno[3,2-g]chromene-7-carboxamide (PubChem CID 131983986) has the molecular formula C24H17Cl2FN2O5S2 and a molecular weight of 567.45 g/mol. Its IUPAC name is N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-4-fluoro-4-methylsulfonyl-2,3-dihydrothieno[3,2-g]chromene-7-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-4-fluoro-4-methylsulfonyl-2,3-dihydrothieno[3,2-g]chromene-7-carboxamide
PubChem CID131983986
Molecular FormulaC24H17Cl2FN2O5S2
Molecular Weight567.45 g/mol
Exact Mass565.99
IUPAC NameN-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-4-fluoro-4-methylsulfonyl-2,3-dihydrothieno[3,2-g]chromene-7-carboxamide
SMILESCS(=O)(=O)C1(F)CCOc2cc3sc(C(=O)Nc4cc(Cl)nc(Oc5ccc(Cl)cc5)c4)cc3cc21
InChIInChI=1S/C24H17Cl2FN2O5S2/c1-36(31,32)24(27)6-7-33-18-12-19-13(8-17(18)24)9-20(35-19)23(30)28-15-10-21(26)29-22(11-15)34-16-4-2-14(25)3-5-16/h2-5,8-12H,6-7H2,1H3,(H,28,29,30)
InChIKeyMAQBMZBBCCTSFR-UHFFFAOYSA-N
XLogP6.60
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.45
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-4-fluoro-4-methylsulfonyl-2,3-dihydrothieno[3,2-g]chromene-7-carboxamide?
The IUPAC name of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-4-fluoro-4-methylsulfonyl-2,3-dihydrothieno[3,2-g]chromene-7-carboxamide (CID 131983986) is N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-4-fluoro-4-methylsulfonyl-2,3-dihydrothieno[3,2-g]chromene-7-carboxamide.
What is the SMILES notation for N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-4-fluoro-4-methylsulfonyl-2,3-dihydrothieno[3,2-g]chromene-7-carboxamide?
The canonical SMILES for N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-4-fluoro-4-methylsulfonyl-2,3-dihydrothieno[3,2-g]chromene-7-carboxamide is CS(=O)(=O)C1(F)CCOc2cc3sc(C(=O)Nc4cc(Cl)nc(Oc5ccc(Cl)cc5)c4)cc3cc21.
What is the InChIKey of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-4-fluoro-4-methylsulfonyl-2,3-dihydrothieno[3,2-g]chromene-7-carboxamide?
The InChIKey is MAQBMZBBCCTSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2FN2O5S2/c1-36(31,32)24(27)6-7-33-18-12-19-13(8-17(18)24)9-20(35-19)23(30)28-15-10-21(26)29-22(11-15)34-16-4-2-14(25)3-5-16/h2-5,8-12H,6-7H2,1H3,(H,28,29,30).
What are the key properties of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-4-fluoro-4-methylsulfonyl-2,3-dihydrothieno[3,2-g]chromene-7-carboxamide?
N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-4-fluoro-4-methylsulfonyl-2,3-dihydrothieno[3,2-g]chromene-7-carboxamide has a molecular weight of 567.45 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-4-fluoro-4-methylsulfonyl-2,3-dihydrothieno[3,2-g]chromene-7-carboxamide is sourced from PubChem (CID 131983986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).