propan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate

C20H26N2O3S — CID 27828660

IUPACpropan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)NCCCSc2ccccc2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C20H26N2O3S/c1-13(2)25-20(24)17-14(3)18(22-15(17)4)19(23)21-11-8-12-26-16-9-6-5-7-10-16/h5-7,9-10,13,22H,8,11-12H2,1-4H3,(H,21,23)
InChIKeyQMYSCQWNRUJYIK-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.11
Rot. Bonds8

About propan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate

propan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate (PubChem CID 27828660) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate
PubChem CID27828660
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Namepropan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)NCCCSc2ccccc2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C20H26N2O3S/c1-13(2)25-20(24)17-14(3)18(22-15(17)4)19(23)21-11-8-12-26-16-9-6-5-7-10-16/h5-7,9-10,13,22H,8,11-12H2,1-4H3,(H,21,23)
InChIKeyQMYSCQWNRUJYIK-UHFFFAOYSA-N
XLogP4.11
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 34440664
propan-2-yl 5-(2-methoxyethylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17393738
propan-2-yl 5-[(2-anilino-2-oxoethyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55835250
propan-2-yl 5-(2-acetamidoethylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30597236
methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306191
propan-2-yl 5-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26958702
ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306626
propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9399113
N-(3-phenylsulfanylpropyl)hydroxylamine
CID 90764549
propan-2-yl 5-[(3-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27167428
propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26720466
methyl 5-[[(2R)-2-(dimethylamino)-2-phenylethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41292728

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate (CID 27828660) is propan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)NCCCSc2ccccc2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate?
The InChIKey is QMYSCQWNRUJYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-13(2)25-20(24)17-14(3)18(22-15(17)4)19(23)21-11-8-12-26-16-9-6-5-7-10-16/h5-7,9-10,13,22H,8,11-12H2,1-4H3,(H,21,23).
What are the key properties of propan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate?
propan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate has a molecular weight of 374.51 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 27828660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).