7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one

C24H30N2O2S — CID 9263164

IUPAC7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CNC[C@H](c3cccs3)N3CCCC3)c2cc1C(C)C
InChIInChI=1S/C24H30N2O2S/c1-16(2)19-13-20-18(12-24(27)28-22(20)11-17(19)3)14-25-15-21(23-7-6-10-29-23)26-8-4-5-9-26/h6-7,10-13,16,21,25H,4-5,8-9,14-15H2,1-3H3/t21-/m1/s1
InChIKeyQZCSWQKFYZZUCT-OAQYLSRUSA-N
MW410.58 g/mol
LogP5.21
Rot. Bonds7

About 7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one

7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one (PubChem CID 9263164) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one
PubChem CID9263164
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CNC[C@H](c3cccs3)N3CCCC3)c2cc1C(C)C
InChIInChI=1S/C24H30N2O2S/c1-16(2)19-13-20-18(12-24(27)28-22(20)11-17(19)3)14-25-15-21(23-7-6-10-29-23)26-8-4-5-9-26/h6-7,10-13,16,21,25H,4-5,8-9,14-15H2,1-3H3/t21-/m1/s1
InChIKeyQZCSWQKFYZZUCT-OAQYLSRUSA-N
XLogP5.21
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethyl-4-[[[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one
CID 9265997
7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one
CID 9265816
4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 9256891
1-[[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]methyl]benzo[f]chromen-3-one
CID 84967087
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 45154972
6,7-dimethyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-thiophen-2-ylethyl]chromene-2-carboxamide
CID 35574665
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328
7-methyl-4-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]-6-propan-2-ylchromen-2-one
CID 9255988
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
1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one
CID 9263113
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-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one?
The IUPAC name of 7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one (CID 9263164) is 7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one.
What is the SMILES notation for 7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one?
The canonical SMILES for 7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one is Cc1cc2oc(=O)cc(CNC[C@H](c3cccs3)N3CCCC3)c2cc1C(C)C.
What is the InChIKey of 7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one?
The InChIKey is QZCSWQKFYZZUCT-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-16(2)19-13-20-18(12-24(27)28-22(20)11-17(19)3)14-25-15-21(23-7-6-10-29-23)26-8-4-5-9-26/h6-7,10-13,16,21,25H,4-5,8-9,14-15H2,1-3H3/t21-/m1/s1.
What are the key properties of 7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one?
7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one has a molecular weight of 410.58 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-propan-2-yl-4-[[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one is sourced from PubChem (CID 9263164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).