6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one

C19H18ClNO2S — CID 52528933

IUPAC6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCC[C@H]3c3ccsc3)c2cc1Cl
InChIInChI=1S/C19H18ClNO2S/c1-12-7-18-15(9-16(12)20)14(8-19(22)23-18)10-21-5-2-3-17(21)13-4-6-24-11-13/h4,6-9,11,17H,2-3,5,10H2,1H3/t17-/m0/s1
InChIKeyPHHSEAGGPSWNHS-KRWDZBQOSA-N
MW359.88 g/mol
LogP5.15
Rot. Bonds3

About 6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one

6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one (PubChem CID 52528933) has the molecular formula C19H18ClNO2S and a molecular weight of 359.88 g/mol. Its IUPAC name is 6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one
PubChem CID52528933
Molecular FormulaC19H18ClNO2S
Molecular Weight359.88 g/mol
Exact Mass359.07
IUPAC Name6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCC[C@H]3c3ccsc3)c2cc1Cl
InChIInChI=1S/C19H18ClNO2S/c1-12-7-18-15(9-16(12)20)14(8-19(22)23-18)10-21-5-2-3-17(21)13-4-6-24-11-13/h4,6-9,11,17H,2-3,5,10H2,1H3/t17-/m0/s1
InChIKeyPHHSEAGGPSWNHS-KRWDZBQOSA-N
XLogP5.15
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.88
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-7-methylchromen-2-one
CID 32732791
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 9435003
methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 42893227
N-[1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidin-4-yl]thiophene-3-carboxamide
CID 47550120
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 8833523
6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094
7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one
CID 42914452
6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 50983259
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
1-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42926322
6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one
CID 71873666
methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758306

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one (CID 52528933) is 6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one is Cc1cc2oc(=O)cc(CN3CCC[C@H]3c3ccsc3)c2cc1Cl.
What is the InChIKey of 6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one?
The InChIKey is PHHSEAGGPSWNHS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18ClNO2S/c1-12-7-18-15(9-16(12)20)14(8-19(22)23-18)10-21-5-2-3-17(21)13-4-6-24-11-13/h4,6-9,11,17H,2-3,5,10H2,1H3/t17-/m0/s1.
What are the key properties of 6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one?
6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one has a molecular weight of 359.88 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 52528933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).