[3-amino-6-[3-(methylaminosulfanyl)phenyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone;chloromethane

C23H20Cl2N2O2S — CID 142277626

IUPAC[3-amino-6-[3-(methylaminosulfanyl)phenyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone;chloromethane
SMILESCCl.CNSc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4)oc3c2)c1
InChIInChI=1S/C22H17ClN2O2S.CH3Cl/c1-25-28-17-4-2-3-14(11-17)15-7-10-18-19(12-15)27-22(20(18)24)21(26)13-5-8-16(23)9-6-13;1-2/h2-12,25H,24H2,1H3;1H3
InChIKeyAQHCMIFBKDISAV-UHFFFAOYSA-N
MW459.40 g/mol
LogP6.65
Rot. Bonds5

About [3-amino-6-[3-(methylaminosulfanyl)phenyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone;chloromethane

[3-amino-6-[3-(methylaminosulfanyl)phenyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone;chloromethane (PubChem CID 142277626) has the molecular formula C23H20Cl2N2O2S and a molecular weight of 459.40 g/mol. Its IUPAC name is [3-amino-6-[3-(methylaminosulfanyl)phenyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone;chloromethane.

Molecular Properties

Compound Name[3-amino-6-[3-(methylaminosulfanyl)phenyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone;chloromethane
PubChem CID142277626
Molecular FormulaC23H20Cl2N2O2S
Molecular Weight459.40 g/mol
Exact Mass458.06
IUPAC Name[3-amino-6-[3-(methylaminosulfanyl)phenyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone;chloromethane
SMILESCCl.CNSc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4)oc3c2)c1
InChIInChI=1S/C22H17ClN2O2S.CH3Cl/c1-25-28-17-4-2-3-14(11-17)15-7-10-18-19(12-15)27-22(20(18)24)21(26)13-5-8-16(23)9-6-13;1-2/h2-12,25H,24H2,1H3;1H3
InChIKeyAQHCMIFBKDISAV-UHFFFAOYSA-N
XLogP6.65
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-Amino-1-benzofuran-2-yl)(4-chlorophenyl)methanone
CID 623089
3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide
CID 10287898
3-[3-Amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzamide
CID 17978720
[3-Amino-6-(3-fluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
CID 59691870
3-[3-Amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide
CID 59691957
[3-Amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
CID 59691973
[3-Amino-6-(3,5-difluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
CID 59691979
[3-Amino-6-(3-aminophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
CID 59691980
N-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide
CID 59691987
[3-Amino-6-(3-fluorophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
CID 59692031
N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide
CID 59692035
5-[3-Amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile
CID 59692044

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-[3-(methylaminosulfanyl)phenyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone;chloromethane?
The IUPAC name of [3-amino-6-[3-(methylaminosulfanyl)phenyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone;chloromethane (CID 142277626) is [3-amino-6-[3-(methylaminosulfanyl)phenyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone;chloromethane.
What is the SMILES notation for [3-amino-6-[3-(methylaminosulfanyl)phenyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone;chloromethane?
The canonical SMILES for [3-amino-6-[3-(methylaminosulfanyl)phenyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone;chloromethane is CCl.CNSc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4)oc3c2)c1.
What is the InChIKey of [3-amino-6-[3-(methylaminosulfanyl)phenyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone;chloromethane?
The InChIKey is AQHCMIFBKDISAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S.CH3Cl/c1-25-28-17-4-2-3-14(11-17)15-7-10-18-19(12-15)27-22(20(18)24)21(26)13-5-8-16(23)9-6-13;1-2/h2-12,25H,24H2,1H3;1H3.
What are the key properties of [3-amino-6-[3-(methylaminosulfanyl)phenyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone;chloromethane?
[3-amino-6-[3-(methylaminosulfanyl)phenyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone;chloromethane has a molecular weight of 459.40 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-[3-(methylaminosulfanyl)phenyl]-1-benzofuran-2-yl]-(4-chlorophenyl)methanone;chloromethane is sourced from PubChem (CID 142277626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).