N-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide

C24H17Cl3N2O5S2 — CID 131983998

IUPACN-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide
SMILESCS(=O)(=O)C1CCOc2cc3sc(C(=O)Nc4cc(Cl)nc(Oc5ccc(Cl)c(Cl)c5)c4)cc3cc21
InChIInChI=1S/C24H17Cl3N2O5S2/c1-36(31,32)21-4-5-33-18-11-19-12(6-15(18)21)7-20(35-19)24(30)28-13-8-22(27)29-23(9-13)34-14-2-3-16(25)17(26)10-14/h2-3,6-11,21H,4-5H2,1H3,(H,28,29,30)
InChIKeyUDBWDTLLIQWHNH-UHFFFAOYSA-N
MW583.90 g/mol
LogP7.17
Rot. Bonds5

About N-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide

N-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide (PubChem CID 131983998) has the molecular formula C24H17Cl3N2O5S2 and a molecular weight of 583.90 g/mol. Its IUPAC name is N-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide
PubChem CID131983998
Molecular FormulaC24H17Cl3N2O5S2
Molecular Weight583.90 g/mol
Exact Mass581.96
IUPAC NameN-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide
SMILESCS(=O)(=O)C1CCOc2cc3sc(C(=O)Nc4cc(Cl)nc(Oc5ccc(Cl)c(Cl)c5)c4)cc3cc21
InChIInChI=1S/C24H17Cl3N2O5S2/c1-36(31,32)21-4-5-33-18-11-19-12(6-15(18)21)7-20(35-19)24(30)28-13-8-22(27)29-23(9-13)34-14-2-3-16(25)17(26)10-14/h2-3,6-11,21H,4-5H2,1H3,(H,28,29,30)
InChIKeyUDBWDTLLIQWHNH-UHFFFAOYSA-N
XLogP7.17
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.90
LogP ≤ 57.17
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-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide?
The IUPAC name of N-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide (CID 131983998) is N-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide.
What is the SMILES notation for N-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide?
The canonical SMILES for N-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide is CS(=O)(=O)C1CCOc2cc3sc(C(=O)Nc4cc(Cl)nc(Oc5ccc(Cl)c(Cl)c5)c4)cc3cc21.
What is the InChIKey of N-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide?
The InChIKey is UDBWDTLLIQWHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3N2O5S2/c1-36(31,32)21-4-5-33-18-11-19-12(6-15(18)21)7-20(35-19)24(30)28-13-8-22(27)29-23(9-13)34-14-2-3-16(25)17(26)10-14/h2-3,6-11,21H,4-5H2,1H3,(H,28,29,30).
What are the key properties of N-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide?
N-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide has a molecular weight of 583.90 g/mol, XLogP of 7.17, 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-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide is sourced from PubChem (CID 131983998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).