1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one

C16H20N4OS — CID 75515352

IUPAC1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one
SMILESCn1cc(N2CCC(NC3CCCc4sccc43)C2=O)cn1
InChIInChI=1S/C16H20N4OS/c1-19-10-11(9-17-19)20-7-5-14(16(20)21)18-13-3-2-4-15-12(13)6-8-22-15/h6,8-10,13-14,18H,2-5,7H2,1H3
InChIKeyMMGQOLDIRFMLEJ-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.25
Rot. Bonds3

About 1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one

1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one (PubChem CID 75515352) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one
PubChem CID75515352
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one
SMILESCn1cc(N2CCC(NC3CCCc4sccc43)C2=O)cn1
InChIInChI=1S/C16H20N4OS/c1-19-10-11(9-17-19)20-7-5-14(16(20)21)18-13-3-2-4-15-12(13)6-8-22-15/h6,8-10,13-14,18H,2-5,7H2,1H3
InChIKeyMMGQOLDIRFMLEJ-UHFFFAOYSA-N
XLogP2.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one (CID 75515352) is 1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one is Cn1cc(N2CCC(NC3CCCc4sccc43)C2=O)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one?
The InChIKey is MMGQOLDIRFMLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-19-10-11(9-17-19)20-7-5-14(16(20)21)18-13-3-2-4-15-12(13)6-8-22-15/h6,8-10,13-14,18H,2-5,7H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one?
1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one has a molecular weight of 316.43 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrrolidin-2-one is sourced from PubChem (CID 75515352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).