[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone

C22H20ClF2N3O3S — CID 144878300

IUPAC[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(C(=O)c2ccc(-c3cc(Cl)c(OC)c(CN(N)/C=C\N)c3)s2)c1F
InChIInChI=1S/C22H20ClF2N3O3S/c1-30-16-4-3-15(24)19(20(16)25)21(29)18-6-5-17(32-18)12-9-13(11-28(27)8-7-26)22(31-2)14(23)10-12/h3-10H,11,26-27H2,1-2H3/b8-7-
InChIKeyBHZQWIQTINKQHB-FPLPWBNLSA-N
MW479.94 g/mol
LogP4.70
Rot. Bonds8

About [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone

[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone (PubChem CID 144878300) has the molecular formula C22H20ClF2N3O3S and a molecular weight of 479.94 g/mol. Its IUPAC name is [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone
PubChem CID144878300
Molecular FormulaC22H20ClF2N3O3S
Molecular Weight479.94 g/mol
Exact Mass479.09
IUPAC Name[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(C(=O)c2ccc(-c3cc(Cl)c(OC)c(CN(N)/C=C\N)c3)s2)c1F
InChIInChI=1S/C22H20ClF2N3O3S/c1-30-16-4-3-15(24)19(20(16)25)21(29)18-6-5-17(32-18)12-9-13(11-28(27)8-7-26)22(31-2)14(23)10-12/h3-10H,11,26-27H2,1-2H3/b8-7-
InChIKeyBHZQWIQTINKQHB-FPLPWBNLSA-N
XLogP4.70
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone?
The IUPAC name of [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone (CID 144878300) is [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone?
The canonical SMILES for [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone is COc1ccc(F)c(C(=O)c2ccc(-c3cc(Cl)c(OC)c(CN(N)/C=C\N)c3)s2)c1F.
What is the InChIKey of [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone?
The InChIKey is BHZQWIQTINKQHB-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H20ClF2N3O3S/c1-30-16-4-3-15(24)19(20(16)25)21(29)18-6-5-17(32-18)12-9-13(11-28(27)8-7-26)22(31-2)14(23)10-12/h3-10H,11,26-27H2,1-2H3/b8-7-.
What are the key properties of [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone?
[5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone has a molecular weight of 479.94 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-5-chloro-4-methoxyphenyl]thiophen-2-yl]-(2,6-difluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 144878300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).