(5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate

C22H23N3O6S — CID 91484760

IUPAC(5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(OC(=O)NC(COC)C(=O)Nc2ccc(N3CCOCC3=O)c(C)c2)s1
InChIInChI=1S/C22H23N3O6S/c1-4-16-6-8-20(32-16)31-22(28)24-17(12-29-3)21(27)23-15-5-7-18(14(2)11-15)25-9-10-30-13-19(25)26/h1,5-8,11,17H,9-10,12-13H2,2-3H3,(H,23,27)(H,24,28)
InChIKeySULNNBAVURVKFN-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.14
Rot. Bonds7

About (5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate

(5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 91484760) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is (5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
PubChem CID91484760
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name(5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(OC(=O)NC(COC)C(=O)Nc2ccc(N3CCOCC3=O)c(C)c2)s1
InChIInChI=1S/C22H23N3O6S/c1-4-16-6-8-20(32-16)31-22(28)24-17(12-29-3)21(27)23-15-5-7-18(14(2)11-15)25-9-10-30-13-19(25)26/h1,5-8,11,17H,9-10,12-13H2,2-3H3,(H,23,27)(H,24,28)
InChIKeySULNNBAVURVKFN-UHFFFAOYSA-N
XLogP2.14
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.14
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

(2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 10253222
N-[3-dimethoxyphosphoryl-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]-5-ethynylthiophene-2-carboxamide
CID 11511934
(5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate
CID 90991988
(5-chlorothiophen-2-yl) N-[2-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-2-oxo-1-phenylethyl]carbamate
CID 91492676
(5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 87792575
5-ethynyl-N-[3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-1,1-dioxothietan-3-yl]thiophene-2-carboxamide
CID 11663123
N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide
CID 87236086
(5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 91387562
tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate
CID 68884023
(5-chlorothiophen-2-yl) N-[1-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclobutyl]carbamate
CID 91247668
tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate
CID 68883502
2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-methylsulfonylpentanamide
CID 77168320

Frequently Asked Questions

What is the IUPAC name of (5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of (5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate (CID 91484760) is (5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate is C#Cc1ccc(OC(=O)NC(COC)C(=O)Nc2ccc(N3CCOCC3=O)c(C)c2)s1.
What is the InChIKey of (5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is SULNNBAVURVKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-4-16-6-8-20(32-16)31-22(28)24-17(12-29-3)21(27)23-15-5-7-18(14(2)11-15)25-9-10-30-13-19(25)26/h1,5-8,11,17H,9-10,12-13H2,2-3H3,(H,23,27)(H,24,28).
What are the key properties of (5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate?
(5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 457.51 g/mol, XLogP of 2.14, 7 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-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91484760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).