methyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate

C21H31N5O3S2 — CID 2206083

IUPACmethyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)N(C)Cc2cn(CC)nc2C)c(C(=O)OC)c1C
InChIInChI=1S/C21H31N5O3S2/c1-8-25(9-2)19(27)17-13(4)16(20(28)29-7)18(31-17)22-21(30)24(6)11-15-12-26(10-3)23-14(15)5/h12H,8-11H2,1-7H3,(H,22,30)
InChIKeySXUGWJJKYHYMQK-UHFFFAOYSA-N
MW465.65 g/mol
LogP3.68
Rot. Bonds8

About methyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate

methyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 2206083) has the molecular formula C21H31N5O3S2 and a molecular weight of 465.65 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID2206083
Molecular FormulaC21H31N5O3S2
Molecular Weight465.65 g/mol
Exact Mass465.19
IUPAC Namemethyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)N(C)Cc2cn(CC)nc2C)c(C(=O)OC)c1C
InChIInChI=1S/C21H31N5O3S2/c1-8-25(9-2)19(27)17-13(4)16(20(28)29-7)18(31-17)22-21(30)24(6)11-15-12-26(10-3)23-14(15)5/h12H,8-11H2,1-7H3,(H,22,30)
InChIKeySXUGWJJKYHYMQK-UHFFFAOYSA-N
XLogP3.68
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.65
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 842132
2-ethyl 4-isopropyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001206
diethyl 5-{[3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001549
2-ethyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1770002
Methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 1968518
2-methyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 6272498
diethyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001189
ethyl 6-acetyl-2-(1-methyl-1H-pyrazole-3-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 42110948
6-ethyl 3-methyl 2-(1-methyl-1H-pyrazole-3-carboxamido)-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate
CID 42110949
diethyl 3-methyl-5-(1-methyl-1H-pyrazole-5-carboxamido)thiophene-2,4-dicarboxylate
CID 995667
Dimethyl 5-[(1-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1084321
diethyl 3-methyl-5-{[(4-methyl-1H-pyrazol-1-yl)carbonothioyl]amino}-2,4-thiophenedicarboxylate
CID 2206274

Frequently Asked Questions

What is the IUPAC name of methyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate (CID 2206083) is methyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=S)N(C)Cc2cn(CC)nc2C)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is SXUGWJJKYHYMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S2/c1-8-25(9-2)19(27)17-13(4)16(20(28)29-7)18(31-17)22-21(30)24(6)11-15-12-26(10-3)23-14(15)5/h12H,8-11H2,1-7H3,(H,22,30).
What are the key properties of methyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate?
methyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 465.65 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethylcarbamoyl)-2-[[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamothioyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2206083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).