methyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

C22H27BrN4O4S3 — CID 2955043

IUPACmethyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)NNC(=O)CSCc2ccccc2Br)c(C(=O)OC)c1C
InChIInChI=1S/C22H27BrN4O4S3/c1-5-27(6-2)20(29)18-13(3)17(21(30)31-4)19(34-18)24-22(32)26-25-16(28)12-33-11-14-9-7-8-10-15(14)23/h7-10H,5-6,11-12H2,1-4H3,(H,25,28)(H2,24,26,32)
InChIKeyFIAKNLIMEKCWFS-UHFFFAOYSA-N
MW587.59 g/mol
LogP4.34
Rot. Bonds9

About methyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 2955043) has the molecular formula C22H27BrN4O4S3 and a molecular weight of 587.59 g/mol. Its IUPAC name is methyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID2955043
Molecular FormulaC22H27BrN4O4S3
Molecular Weight587.59 g/mol
Exact Mass586.04
IUPAC Namemethyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)NNC(=O)CSCc2ccccc2Br)c(C(=O)OC)c1C
InChIInChI=1S/C22H27BrN4O4S3/c1-5-27(6-2)20(29)18-13(3)17(21(30)31-4)19(34-18)24-22(32)26-25-16(28)12-33-11-14-9-7-8-10-15(14)23/h7-10H,5-6,11-12H2,1-4H3,(H,25,28)(H2,24,26,32)
InChIKeyFIAKNLIMEKCWFS-UHFFFAOYSA-N
XLogP4.34
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.59
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(2-bromobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3575834
methyl 2-(benzhydrylcarbamothioylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651992
methyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19678517
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
methyl 5-(diethylcarbamoyl)-2-[(4-methoxyphenyl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19649534
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate
CID 17370811
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 3353111
methyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate
CID 2954290
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 4620442
methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19678194
methyl 5-(diethylcarbamoyl)-2-[(2-ethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 3268263
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6111834

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 2955043) is methyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=S)NNC(=O)CSCc2ccccc2Br)c(C(=O)OC)c1C.
What is the InChIKey of methyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is FIAKNLIMEKCWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O4S3/c1-5-27(6-2)20(29)18-13(3)17(21(30)31-4)19(34-18)24-22(32)26-25-16(28)12-33-11-14-9-7-8-10-15(14)23/h7-10H,5-6,11-12H2,1-4H3,(H,25,28)(H2,24,26,32).
What are the key properties of methyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 587.59 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2955043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).