(5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate

C23H23N3O5S — CID 87792575

IUPAC(5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
SMILESC#Cc1ccc(OC(=O)NC2(C(=O)Nc3ccc(N4CCCC4=O)c(C)c3)CCOC2)s1
InChIInChI=1S/C23H23N3O5S/c1-3-17-7-9-20(32-17)31-22(29)25-23(10-12-30-14-23)21(28)24-16-6-8-18(15(2)13-16)26-11-4-5-19(26)27/h1,6-9,13H,4-5,10-12,14H2,2H3,(H,24,28)(H,25,29)
InChIKeyOIEUWLUCRJYWHY-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.05
Rot. Bonds5

About (5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate

(5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate (PubChem CID 87792575) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is (5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate.

Molecular Properties

Compound Name(5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
PubChem CID87792575
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name(5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
SMILESC#Cc1ccc(OC(=O)NC2(C(=O)Nc3ccc(N4CCCC4=O)c(C)c3)CCOC2)s1
InChIInChI=1S/C23H23N3O5S/c1-3-17-7-9-20(32-17)31-22(29)25-23(10-12-30-14-23)21(28)24-16-6-8-18(15(2)13-16)26-11-4-5-19(26)27/h1,6-9,13H,4-5,10-12,14H2,2H3,(H,24,28)(H,25,29)
InChIKeyOIEUWLUCRJYWHY-UHFFFAOYSA-N
XLogP3.05
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 69465984
(5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 91448124
(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 90820046
(5-chlorothiophen-2-yl) N-[1-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]carbamate
CID 91247668
(5-bromothiophen-2-yl) N-[3-[[4-(5-cyanoimino-1,4-oxazepan-4-yl)-3-methylphenyl]carbamoyl]oxolan-3-yl]carbamate
CID 87846814
(5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 91484760
(5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 91387562
(5-chlorothiophen-2-yl) N-[1-methyl-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 91255385
5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide
CID 11663123
(5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 91271888
N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]adamantane-1-carboxamide
CID 7687446
(5-bromothiophen-2-yl) N-[3-[[3-chloro-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxetan-3-yl]carbamate
CID 69467427

Frequently Asked Questions

What is the IUPAC name of (5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate?
The IUPAC name of (5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate (CID 87792575) is (5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate.
What is the SMILES notation for (5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate?
The canonical SMILES for (5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate is C#Cc1ccc(OC(=O)NC2(C(=O)Nc3ccc(N4CCCC4=O)c(C)c3)CCOC2)s1.
What is the InChIKey of (5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate?
The InChIKey is OIEUWLUCRJYWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-3-17-7-9-20(32-17)31-22(29)25-23(10-12-30-14-23)21(28)24-16-6-8-18(15(2)13-16)26-11-4-5-19(26)27/h1,6-9,13H,4-5,10-12,14H2,2H3,(H,24,28)(H,25,29).
What are the key properties of (5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate?
(5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate has a molecular weight of 453.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate is sourced from PubChem (CID 87792575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).