S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate

C20H28N6O4S — CID 123406692

IUPACS-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate
SMILESCSC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCN3CCOCC3)n(C)c2)n(C)c1
InChIInChI=1S/C20H28N6O4S/c1-24-12-14(10-16(24)18(27)21-4-5-26-6-8-30-9-7-26)22-19(28)17-11-15(13-25(17)2)23-20(29)31-3/h10-13H,4-9H2,1-3H3,(H,21,27)(H,22,28)(H,23,29)
InChIKeyKWGATHOYPMTUIB-UHFFFAOYSA-N
MW448.55 g/mol
LogP1.57
Rot. Bonds7

About S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate

S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate (PubChem CID 123406692) has the molecular formula C20H28N6O4S and a molecular weight of 448.55 g/mol. Its IUPAC name is S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate
PubChem CID123406692
Molecular FormulaC20H28N6O4S
Molecular Weight448.55 g/mol
Exact Mass448.19
IUPAC NameS-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate
SMILESCSC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCN3CCOCC3)n(C)c2)n(C)c1
InChIInChI=1S/C20H28N6O4S/c1-24-12-14(10-16(24)18(27)21-4-5-26-6-8-30-9-7-26)22-19(28)17-11-15(13-25(17)2)23-20(29)31-3/h10-13H,4-9H2,1-3H3,(H,21,27)(H,22,28)(H,23,29)
InChIKeyKWGATHOYPMTUIB-UHFFFAOYSA-N
XLogP1.57
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 59656712
4-formamido-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 127047136
4-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutanoic acid
CID 155539751
4-(furan-3-carbonylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 11146356
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide
CID 10984873
4-[(5-chlorothiophene-2-carbonyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 10941267
4,5-dichloro-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-thiazole-3-carboxamide
CID 11072450
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1H-indole-2-carboxamide
CID 10952359
1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 44627929
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 11006761
4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155555518
4-[[4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 10908617

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate?
The IUPAC name of S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate (CID 123406692) is S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate.
What is the SMILES notation for S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate?
The canonical SMILES for S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate is CSC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCN3CCOCC3)n(C)c2)n(C)c1.
What is the InChIKey of S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate?
The InChIKey is KWGATHOYPMTUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4S/c1-24-12-14(10-16(24)18(27)21-4-5-26-6-8-30-9-7-26)22-19(28)17-11-15(13-25(17)2)23-20(29)31-3/h10-13H,4-9H2,1-3H3,(H,21,27)(H,22,28)(H,23,29).
What are the key properties of S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate?
S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate has a molecular weight of 448.55 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate is sourced from PubChem (CID 123406692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).