tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate

C16H19NO3S — CID 177498336

IUPACtert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OC(C)(C)C)c(C)c1C(=O)c1ccsc1
InChIInChI=1S/C16H19NO3S/c1-9-12(14(18)11-6-7-21-8-11)10(2)17-13(9)15(19)20-16(3,4)5/h6-8,17H,1-5H3
InChIKeyOBSAMRDBENNHSG-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate

tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate (PubChem CID 177498336) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate
PubChem CID177498336
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Nametert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OC(C)(C)C)c(C)c1C(=O)c1ccsc1
InChIInChI=1S/C16H19NO3S/c1-9-12(14(18)11-6-7-21-8-11)10(2)17-13(9)15(19)20-16(3,4)5/h6-8,17H,1-5H3
InChIKeyOBSAMRDBENNHSG-UHFFFAOYSA-N
XLogP3.88
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11076809
tert-butyl 2-thiophen-3-ylprop-2-enoate
CID 139626969
tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2825670
4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 91186163
tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate
CID 166661292
4-O-ethyl 2-O-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572668
tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 177083245
tert-butyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 54440936
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054790
(4-fluoro-2,6-dimethylphenyl)-thiophen-3-ylmethanone
CID 106876967
tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11116944
tert-butyl 5-methylthiophene-3-carboxylate
CID 101043264

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate (CID 177498336) is tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1C(=O)c1ccsc1.
What is the InChIKey of tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate?
The InChIKey is OBSAMRDBENNHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-9-12(14(18)11-6-7-21-8-11)10(2)17-13(9)15(19)20-16(3,4)5/h6-8,17H,1-5H3.
What are the key properties of tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate?
tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dimethyl-4-(thiophene-3-carbonyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 177498336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).