4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile

C19H19NO3S — CID 3302837

IUPAC4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(S)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C19H19NO3S/c1-19(2)8-14(21)17-15(9-19)23-18(24)13(10-20)16(17)11-4-6-12(22-3)7-5-11/h4-7,16,24H,8-9H2,1-3H3
InChIKeyBUWLWCCQOSIKBP-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.12
Rot. Bonds2

About 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile

4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 3302837) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID3302837
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(S)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C19H19NO3S/c1-19(2)8-14(21)17-15(9-19)23-18(24)13(10-20)16(17)11-4-6-12(22-3)7-5-11/h4-7,16,24H,8-9H2,1-3H3
InChIKeyBUWLWCCQOSIKBP-UHFFFAOYSA-N
XLogP4.12
TPSA59.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1087984
[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl] acetate
CID 1243376
2-amino-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3154983
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
2-amino-7,7-dimethyl-5-oxo-4-pyridin-4-yl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3558397
methyl 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenoxy]acetate
CID 1096106
2-amino-4-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4574177
4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylideneamino]-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3717935
2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
2-amino-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2839513
4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile
CID 3603149

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile (CID 3302837) is 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile is COc1ccc(C2C(C#N)=C(S)OC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is BUWLWCCQOSIKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-19(2)8-14(21)17-15(9-19)23-18(24)13(10-20)16(17)11-4-6-12(22-3)7-5-11/h4-7,16,24H,8-9H2,1-3H3.
What are the key properties of 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile?
4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 341.43 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3302837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).