5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide

C22H21N3O4S2 — CID 87573834

IUPAC5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide
SMILESC#Cc1ccc(C(=O)N[C@@]2(C(=O)Nc3ccc(N4CCOCC4=O)cc3)CCSC2)s1
InChIInChI=1S/C22H21N3O4S2/c1-2-17-7-8-18(31-17)20(27)24-22(9-12-30-14-22)21(28)23-15-3-5-16(6-4-15)25-10-11-29-13-19(25)26/h1,3-8H,9-14H2,(H,23,28)(H,24,27)/t22-/m0/s1
InChIKeyIEZOPOYPQYPRQU-QFIPXVFZSA-N
MW455.56 g/mol
LogP2.34
Rot. Bonds5

About 5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide

5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide (PubChem CID 87573834) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide
PubChem CID87573834
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide
SMILESC#Cc1ccc(C(=O)N[C@@]2(C(=O)Nc3ccc(N4CCOCC4=O)cc3)CCSC2)s1
InChIInChI=1S/C22H21N3O4S2/c1-2-17-7-8-18(31-17)20(27)24-22(9-12-30-14-22)21(28)23-15-3-5-16(6-4-15)25-10-11-29-13-19(25)26/h1,3-8H,9-14H2,(H,23,28)(H,24,27)/t22-/m0/s1
InChIKeyIEZOPOYPQYPRQU-QFIPXVFZSA-N
XLogP2.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.34
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

(5-ethynylthiophen-2-yl) N-[3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 91448124
5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide
CID 11663123
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]oxolane-3-carboxamide
CID 69053609
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]oxetane-3-carboxamide
CID 69053440
1-acetyl-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]piperidine-4-carboxamide
CID 69055139
N-[3-dimethoxyphosphoryl-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]-5-ethynylthiophene-2-carboxamide
CID 11511934
N-[(2S)-1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-4-hydroxy-2-iodo-1-oxobutan-2-yl]-5-ethynylthiophene-2-carboxamide
CID 89260569
4-(4-ethynylphenyl)morpholin-3-one
CID 119094616
2-cyano-N-[4-(3-oxomorpholin-4-yl)phenyl]acetamide
CID 168524282
5-ethynyl-N-[3-methyl-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 87679845
(3S)-3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-cyanoimino-1,4-oxazepan-4-yl)phenyl]oxolane-3-carboxamide;methoxymethane
CID 143713778
1-(3-chlorophenyl)-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 110363575

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide (CID 87573834) is 5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide is C#Cc1ccc(C(=O)N[C@@]2(C(=O)Nc3ccc(N4CCOCC4=O)cc3)CCSC2)s1.
What is the InChIKey of 5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide?
The InChIKey is IEZOPOYPQYPRQU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-2-17-7-8-18(31-17)20(27)24-22(9-12-30-14-22)21(28)23-15-3-5-16(6-4-15)25-10-11-29-13-19(25)26/h1,3-8H,9-14H2,(H,23,28)(H,24,27)/t22-/m0/s1.
What are the key properties of 5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide?
5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-N-[(3R)-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]thiolan-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 87573834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).