propan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate

C20H27N3O6S2 — CID 41321498

IUPACpropan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C20H27N3O6S2/c1-12(2)29-20(25)17-13(3)18(22-14(17)4)19(24)21-11-15-5-6-16(30-15)31(26,27)23-7-9-28-10-8-23/h5-6,12,22H,7-11H2,1-4H3,(H,21,24)
InChIKeyMIPYCCWGFPNIIF-UHFFFAOYSA-N
MW469.59 g/mol
LogP2.21
Rot. Bonds7

About propan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate

propan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 41321498) has the molecular formula C20H27N3O6S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID41321498
Molecular FormulaC20H27N3O6S2
Molecular Weight469.59 g/mol
Exact Mass469.13
IUPAC Namepropan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C20H27N3O6S2/c1-12(2)29-20(25)17-13(3)18(22-14(17)4)19(24)21-11-15-5-6-16(30-15)31(26,27)23-7-9-28-10-8-23/h5-6,12,22H,7-11H2,1-4H3,(H,21,24)
InChIKeyMIPYCCWGFPNIIF-UHFFFAOYSA-N
XLogP2.21
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 26787033
N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 39792074
2-amino-3-methoxy-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]propanamide;hydrochloride
CID 120984439
3,4-difluoro-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 41311320
methyl 4-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylsulfamoyl]benzoate
CID 16621838
1-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-[(1R)-1-phenylethyl]urea
CID 41191153
N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-4-prop-2-enoxybenzamide
CID 32742505
2-(3-chloro-4-methoxyphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 53112407
2-(4-chloro-2-methylphenoxy)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]propanamide
CID 55478999
5-bromo-2-hydroxy-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 32741753
2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111579597
2-(3,4-dimethylphenoxy)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 41248003

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate (CID 41321498) is propan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is MIPYCCWGFPNIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S2/c1-12(2)29-20(25)17-13(3)18(22-14(17)4)19(24)21-11-15-5-6-16(30-15)31(26,27)23-7-9-28-10-8-23/h5-6,12,22H,7-11H2,1-4H3,(H,21,24).
What are the key properties of propan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
propan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dimethyl-5-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 41321498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).