N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C20H22N2O3S — CID 124846980

IUPACN-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESCOc1cccc(N2C[C@@H](NC(=O)c3scc4c3CCCC4)CC2=O)c1
InChIInChI=1S/C20H22N2O3S/c1-25-16-7-4-6-15(10-16)22-11-14(9-18(22)23)21-20(24)19-17-8-3-2-5-13(17)12-26-19/h4,6-7,10,12,14H,2-3,5,8-9,11H2,1H3,(H,21,24)/t14-/m0/s1
InChIKeyJUKNMBANQKJPTB-AWEZNQCLSA-N
MW370.47 g/mol
LogP3.17
Rot. Bonds4

About N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 124846980) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID124846980
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC NameN-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESCOc1cccc(N2C[C@@H](NC(=O)c3scc4c3CCCC4)CC2=O)c1
InChIInChI=1S/C20H22N2O3S/c1-25-16-7-4-6-15(10-16)22-11-14(9-18(22)23)21-20(24)19-17-8-3-2-5-13(17)12-26-19/h4,6-7,10,12,14H,2-3,5,8-9,11H2,1H3,(H,21,24)/t14-/m0/s1
InChIKeyJUKNMBANQKJPTB-AWEZNQCLSA-N
XLogP3.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7548080
N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-methoxybenzamide
CID 7563379
4-chloro-N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 16822178
3-chloro-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7548145
3,4,5-trimethoxy-N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43970933
3,4,5-trimethoxy-N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7548122
[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969807
3,4-difluoro-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7548178
N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-nitrobenzamide
CID 7548189
2-methoxy-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7548070
1-cycloheptyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544202
N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-propan-2-yloxybenzamide
CID 7548095

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 124846980) is N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is COc1cccc(N2C[C@@H](NC(=O)c3scc4c3CCCC4)CC2=O)c1.
What is the InChIKey of N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is JUKNMBANQKJPTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-25-16-7-4-6-15(10-16)22-11-14(9-18(22)23)21-20(24)19-17-8-3-2-5-13(17)12-26-19/h4,6-7,10,12,14H,2-3,5,8-9,11H2,1H3,(H,21,24)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 370.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 124846980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).