ethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C16H23N3O5S — CID 135817834

IUPACethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C(C)=N/NC(=O)[C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C16H23N3O5S/c1-5-24-16(21)13-9(2)14(17-10(13)3)11(4)18-19-15(20)12-6-7-25(22,23)8-12/h12,17H,5-8H2,1-4H3,(H,19,20)/b18-11+/t12-/m0/s1
InChIKeySFMBSLDWMNUWAC-HWQJWEFDSA-N
MW369.44 g/mol
LogP1.08
Rot. Bonds5

About ethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135817834) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is ethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135817834
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Nameethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C(C)=N/NC(=O)[C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C16H23N3O5S/c1-5-24-16(21)13-9(2)14(17-10(13)3)11(4)18-19-15(20)12-6-7-25(22,23)8-12/h12,17H,5-8H2,1-4H3,(H,19,20)/b18-11+/t12-/m0/s1
InChIKeySFMBSLDWMNUWAC-HWQJWEFDSA-N
XLogP1.08
TPSA117.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135715909
4-O-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 3634397
ethyl 5-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51153259
ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 135771258
ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 135582456
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
(3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817766
methyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17426023
ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 55413929
ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135679785
ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 4203643
ethyl 5-[(E)-N-[(3,4-dimethoxyphenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135577408

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135817834) is ethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C(C)=N/NC(=O)[C@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of ethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is SFMBSLDWMNUWAC-HWQJWEFDSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-5-24-16(21)13-9(2)14(17-10(13)3)11(4)18-19-15(20)12-6-7-25(22,23)8-12/h12,17H,5-8H2,1-4H3,(H,19,20)/b18-11+/t12-/m0/s1.
What are the key properties of ethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135817834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).