methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C16H22N2O5S — CID 52512547

IUPACmethyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESC=CCN(C(=O)c1[nH]c(C)c(C(=O)OC)c1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O5S/c1-5-7-18(12-6-8-24(21,22)9-12)15(19)14-10(2)13(11(3)17-14)16(20)23-4/h5,12,17H,1,6-9H2,2-4H3/t12-/m0/s1
InChIKeyPHRFRHWKNQQPJD-LBPRGKRZSA-N
MW354.43 g/mol
LogP1.23
Rot. Bonds5

About methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 52512547) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID52512547
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Namemethyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESC=CCN(C(=O)c1[nH]c(C)c(C(=O)OC)c1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O5S/c1-5-7-18(12-6-8-24(21,22)9-12)15(19)14-10(2)13(11(3)17-14)16(20)23-4/h5,12,17H,1,6-9H2,2-4H3/t12-/m0/s1
InChIKeyPHRFRHWKNQQPJD-LBPRGKRZSA-N
XLogP1.23
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 46559038
methyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17426023
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylpropanamide
CID 99975558
methyl 5-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16574247
N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 8005866
N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 50957764
4-O-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 3634397
N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enyl-1H-indole-2-carboxamide
CID 94820885
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide
CID 131933758
methyl 5-[2-[cyclopentyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18124975
N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide
CID 119744668

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 52512547) is methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is C=CCN(C(=O)c1[nH]c(C)c(C(=O)OC)c1C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is PHRFRHWKNQQPJD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-5-7-18(12-6-8-24(21,22)9-12)15(19)14-10(2)13(11(3)17-14)16(20)23-4/h5,12,17H,1,6-9H2,2-4H3/t12-/m0/s1.
What are the key properties of methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 52512547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).