7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one

C19H21NO2S — CID 9265816

IUPAC7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CNCc3cccs3)c2cc1C(C)C
InChIInChI=1S/C19H21NO2S/c1-12(2)16-9-17-14(10-20-11-15-5-4-6-23-15)8-19(21)22-18(17)7-13(16)3/h4-9,12,20H,10-11H2,1-3H3
InChIKeyUUAIEAWUTZNYJO-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.58
Rot. Bonds5

About 7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one

7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one (PubChem CID 9265816) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one
PubChem CID9265816
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CNCc3cccs3)c2cc1C(C)C
InChIInChI=1S/C19H21NO2S/c1-12(2)16-9-17-14(10-20-11-15-5-4-6-23-15)8-19(21)22-18(17)7-13(16)3/h4-9,12,20H,10-11H2,1-3H3
InChIKeyUUAIEAWUTZNYJO-UHFFFAOYSA-N
XLogP4.58
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one
CID 9263164
4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8919865
3-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 27144375
4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328
4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 134062843
6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264108
6,7-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]chromen-2-one
CID 9256676
7-methyl-4-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]-6-propan-2-ylchromen-2-one
CID 9255988
6,7-dimethyl-4-[[[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one
CID 9265997
4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 7516697
6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9051367

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one?
The IUPAC name of 7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one (CID 9265816) is 7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one.
What is the SMILES notation for 7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one?
The canonical SMILES for 7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one is Cc1cc2oc(=O)cc(CNCc3cccs3)c2cc1C(C)C.
What is the InChIKey of 7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one?
The InChIKey is UUAIEAWUTZNYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-12(2)16-9-17-14(10-20-11-15-5-4-6-23-15)8-19(21)22-18(17)7-13(16)3/h4-9,12,20H,10-11H2,1-3H3.
What are the key properties of 7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one?
7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one has a molecular weight of 327.45 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one is sourced from PubChem (CID 9265816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).