methyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

C20H23FN2O3S — CID 75897233

IUPACmethyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)NC2CCSc3ccc(F)cc32)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C20H23FN2O3S/c1-4-5-13-17(20(25)26-3)11(2)22-18(13)19(24)23-15-8-9-27-16-7-6-12(21)10-14(15)16/h6-7,10,15,22H,4-5,8-9H2,1-3H3,(H,23,24)
InChIKeyVYIIQDGZQGABFP-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.17
Rot. Bonds5

About methyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

methyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (PubChem CID 75897233) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
PubChem CID75897233
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Namemethyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)NC2CCSc3ccc(F)cc32)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C20H23FN2O3S/c1-4-5-13-17(20(25)26-3)11(2)22-18(13)19(24)23-15-8-9-27-16-7-6-12(21)10-14(15)16/h6-7,10,15,22H,4-5,8-9H2,1-3H3,(H,23,24)
InChIKeyVYIIQDGZQGABFP-UHFFFAOYSA-N
XLogP4.17
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

4-ethyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468741
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide
CID 24516450
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide
CID 113225578
methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate
CID 115352554
4-(ethylsulfanylmethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 75903187
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(4-fluorophenoxy)acetamide
CID 51247442
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide
CID 81082533
4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 56684412
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide
CID 51481709
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 47121350

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (CID 75897233) is methyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is CCCc1c(C(=O)NC2CCSc3ccc(F)cc32)[nH]c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The InChIKey is VYIIQDGZQGABFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S/c1-4-5-13-17(20(25)26-3)11(2)22-18(13)19(24)23-15-8-9-27-16-7-6-12(21)10-14(15)16/h6-7,10,15,22H,4-5,8-9H2,1-3H3,(H,23,24).
What are the key properties of methyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
methyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 75897233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).