methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamothioylamino]-5-ethylthiophene-3-carboxylate

C15H19N5O3S2 — CID 2207242

IUPACmethyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2cn(CC)nc2C(N)=O)s1
InChIInChI=1S/C15H19N5O3S2/c1-4-8-6-9(14(22)23-3)13(25-8)18-15(24)17-10-7-20(5-2)19-11(10)12(16)21/h6-7H,4-5H2,1-3H3,(H2,16,21)(H2,17,18,24)
InChIKeyNWWMXKUNWHVDRX-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.22
Rot. Bonds6

About methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamothioylamino]-5-ethylthiophene-3-carboxylate

methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamothioylamino]-5-ethylthiophene-3-carboxylate (PubChem CID 2207242) has the molecular formula C15H19N5O3S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamothioylamino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
PubChem CID2207242
Molecular FormulaC15H19N5O3S2
Molecular Weight381.48 g/mol
Exact Mass381.09
IUPAC Namemethyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2cn(CC)nc2C(N)=O)s1
InChIInChI=1S/C15H19N5O3S2/c1-4-8-6-9(14(22)23-3)13(25-8)18-15(24)17-10-7-20(5-2)19-11(10)12(16)21/h6-7H,4-5H2,1-3H3,(H2,16,21)(H2,17,18,24)
InChIKeyNWWMXKUNWHVDRX-UHFFFAOYSA-N
XLogP2.22
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4668907
methyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-3-carboxylate
CID 573359
Thiophene-3-carboxylic acid, 4,5-dimethyl-2-[(1-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]-, ethyl ester
CID 1085720
methyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 841818
Methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 1968518
ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 752809
ethyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3-thiophenecarboxylate
CID 747857
Dimethyl 5-[(1-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1084321
methyl 2-{[(5-carbamoyl-1-methyl-1H-pyrazol-4-yl)carbamothioyl]amino}-5-methylthiophene-3-carboxylate
CID 2209266
methyl 2-({[2-(4-chloro-1H-pyrazol-1-yl)ethyl]carbamothioyl}amino)-5-methylthiophene-3-carboxylate
CID 2211484
methyl 2-[({[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}carbonothioyl)amino]-5-methyl-3-thiophenecarboxylate
CID 2955454
ethyl 2-(1-ethyl-1H-pyrazole-5-carboxamido)-4,5-dimethylthiophene-3-carboxylate
CID 19475323

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamothioylamino]-5-ethylthiophene-3-carboxylate (CID 2207242) is methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamothioylamino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamothioylamino]-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)Nc2cn(CC)nc2C(N)=O)s1.
What is the InChIKey of methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The InChIKey is NWWMXKUNWHVDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S2/c1-4-8-6-9(14(22)23-3)13(25-8)18-15(24)17-10-7-20(5-2)19-11(10)12(16)21/h6-7H,4-5H2,1-3H3,(H2,16,21)(H2,17,18,24).
What are the key properties of methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamothioylamino]-5-ethylthiophene-3-carboxylate?
methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamothioylamino]-5-ethylthiophene-3-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamothioylamino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 2207242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).