methyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

C16H19ClN2O3S — CID 31282221

IUPACmethyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)N(C)Cc2ccc(Cl)s2)c(C)c1C(=O)OC
InChIInChI=1S/C16H19ClN2O3S/c1-5-11-13(16(21)22-4)9(2)14(18-11)15(20)19(3)8-10-6-7-12(17)23-10/h6-7,18H,5,8H2,1-4H3
InChIKeyVMOAKEDDXABSNU-UHFFFAOYSA-N
MW354.86 g/mol
LogP3.66
Rot. Bonds5

About methyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 31282221) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is methyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID31282221
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Namemethyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)N(C)Cc2ccc(Cl)s2)c(C)c1C(=O)OC
InChIInChI=1S/C16H19ClN2O3S/c1-5-11-13(16(21)22-4)9(2)14(18-11)15(20)19(3)8-10-6-7-12(17)23-10/h6-7,18H,5,8H2,1-4H3
InChIKeyVMOAKEDDXABSNU-UHFFFAOYSA-N
XLogP3.66
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-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

4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
CID 31282206
methyl 2-ethyl-5-[(2-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 31138635
methyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 31236986
methyl 5-(dipropylcarbamoyl)-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 36679757
methyl 2-ethyl-5-(ethylcarbamoyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 47123246
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929
N-[(5-chlorothiophen-2-yl)methyl]-N,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 86768754
methyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 31832696
methyl 5-[2-(dimethylamino)ethyl-[(2-fluorophenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 47794405
methyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 31448998
N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 60646136
methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51083201

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (CID 31282221) is methyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)N(C)Cc2ccc(Cl)s2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is VMOAKEDDXABSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c1-5-11-13(16(21)22-4)9(2)14(18-11)15(20)19(3)8-10-6-7-12(17)23-10/h6-7,18H,5,8H2,1-4H3.
What are the key properties of methyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 354.86 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 31282221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).