2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C25H25ClN2O3S — CID 4623336

IUPAC2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCCc1sc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccccc1Cl
InChIInChI=1S/C25H25ClN2O3S/c1-4-20-14(13-30-18-8-6-5-7-16(18)26)9-21(32-20)22-15(12-27)24(28)31-19-11-25(2,3)10-17(29)23(19)22/h5-9,22H,4,10-11,13,28H2,1-3H3
InChIKeyFAUIEJGBMQIJQZ-UHFFFAOYSA-N
MW469.01 g/mol
LogP5.99
Rot. Bonds5

About 2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 4623336) has the molecular formula C25H25ClN2O3S and a molecular weight of 469.01 g/mol. Its IUPAC name is 2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID4623336
Molecular FormulaC25H25ClN2O3S
Molecular Weight469.01 g/mol
Exact Mass468.13
IUPAC Name2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCCc1sc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccccc1Cl
InChIInChI=1S/C25H25ClN2O3S/c1-4-20-14(13-30-18-8-6-5-7-16(18)26)9-21(32-20)22-15(12-27)24(28)31-19-11-25(2,3)10-17(29)23(19)22/h5-9,22H,4,10-11,13,28H2,1-3H3
InChIKeyFAUIEJGBMQIJQZ-UHFFFAOYSA-N
XLogP5.99
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1285983
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1258729
(4R)-2-amino-4-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1286422
2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3431232
2-amino-4-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3928716
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-prop-2-enoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7259144
(4S)-2-amino-4-[2-(cyanomethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 41005899
(4R)-2-amino-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 51851926
[2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] 2-chlorobenzoate
CID 92848222
(4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1040628
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1017102
diethyl 3,4-bis[[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]methyl]thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 132509840

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 4623336) is 2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CCc1sc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1COc1ccccc1Cl.
What is the InChIKey of 2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is FAUIEJGBMQIJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3S/c1-4-20-14(13-30-18-8-6-5-7-16(18)26)9-21(32-20)22-15(12-27)24(28)31-19-11-25(2,3)10-17(29)23(19)22/h5-9,22H,4,10-11,13,28H2,1-3H3.
What are the key properties of 2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 469.01 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[(2-chlorophenoxy)methyl]-5-ethylthiophen-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 4623336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).