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

C22H21N3O6S — CID 91448124

IUPAC(5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
SMILESC#Cc1ccc(OC(=O)NC2(C(=O)Nc3ccc(N4CCOCC4=O)cc3)CCOC2)s1
InChIInChI=1S/C22H21N3O6S/c1-2-17-7-8-19(32-17)31-21(28)24-22(9-11-30-14-22)20(27)23-15-3-5-16(6-4-15)25-10-12-29-13-18(25)26/h1,3-8H,9-14H2,(H,23,27)(H,24,28)
InChIKeyFXOFLSFQWGMFFI-UHFFFAOYSA-N
MW455.49 g/mol
LogP1.98
Rot. Bonds5

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

(5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate (PubChem CID 91448124) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is (5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate.

Molecular Properties

Compound Name(5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
PubChem CID91448124
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name(5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
SMILESC#Cc1ccc(OC(=O)NC2(C(=O)Nc3ccc(N4CCOCC4=O)cc3)CCOC2)s1
InChIInChI=1S/C22H21N3O6S/c1-2-17-7-8-19(32-17)31-21(28)24-22(9-11-30-14-22)20(27)23-15-3-5-16(6-4-15)25-10-12-29-13-18(25)26/h1,3-8H,9-14H2,(H,23,27)(H,24,28)
InChIKeyFXOFLSFQWGMFFI-UHFFFAOYSA-N
XLogP1.98
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 87792575
5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide
CID 87573834
(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 69465984
(5-bromothiophen-2-yl) N-[3-[[3-methyl-4-(3-sulfanylidenemorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 90820046
(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90983061
(5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90810431
(5-chlorothiophen-2-yl) N-[1-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]carbamate
CID 91247668
(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
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]oxolane-3-carboxamide
CID 69053609
5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide
CID 11663123

Frequently Asked Questions

What is the IUPAC name of (5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate?
The IUPAC name of (5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate (CID 91448124) is (5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate.
What is the SMILES notation for (5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate?
The canonical SMILES for (5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate is C#Cc1ccc(OC(=O)NC2(C(=O)Nc3ccc(N4CCOCC4=O)cc3)CCOC2)s1.
What is the InChIKey of (5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate?
The InChIKey is FXOFLSFQWGMFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-2-17-7-8-19(32-17)31-21(28)24-22(9-11-30-14-22)20(27)23-15-3-5-16(6-4-15)25-10-12-29-13-18(25)26/h1,3-8H,9-14H2,(H,23,27)(H,24,28).
What are the key properties of (5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate?
(5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate has a molecular weight of 455.49 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate is sourced from PubChem (CID 91448124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).