2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid

C16H18N2O2S — CID 110172526

IUPAC2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid
SMILESCC/N=C(\C)Nc1sc(-c2ccccc2)c(C)c1C(=O)O
InChIInChI=1S/C16H18N2O2S/c1-4-17-11(3)18-15-13(16(19)20)10(2)14(21-15)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyLSOYAECIWDHBNS-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.27
Rot. Bonds4

About 2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid

2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid (PubChem CID 110172526) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid
PubChem CID110172526
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid
SMILESCC/N=C(\C)Nc1sc(-c2ccccc2)c(C)c1C(=O)O
InChIInChI=1S/C16H18N2O2S/c1-4-17-11(3)18-15-13(16(19)20)10(2)14(21-15)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyLSOYAECIWDHBNS-UHFFFAOYSA-N
XLogP4.27
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid
CID 59373270
2-(benzenesulfonamido)-4-methyl-5-phenylthiophene-3-carboxylic acid
CID 56961285
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8896365
ethyl 2-[[2-(benzylamino)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 44817663
ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 39948659
2-amino-4-methyl-N-[C-methyl-N-[3-(methylamino)propyl]carbonimidoyl]-5-phenylthiophene-3-carboxamide
CID 123528404
3-ethyl-5-methyl-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-1,2-oxazole-4-carboxamide
CID 16559104
N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]oxane-4-carboxamide
CID 30972009
[2-[(3-ethoxycarbonyl-4-methyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524519
ethyl N-[4-[[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]carbamoyl]phenyl]carbamate
CID 16566650
2-(2,6-dimethylphenoxy)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]acetamide
CID 26071737
(2E,4E)-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]hexa-2,4-dienamide
CID 18282194

Frequently Asked Questions

What is the IUPAC name of 2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid (CID 110172526) is 2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid is CC/N=C(\C)Nc1sc(-c2ccccc2)c(C)c1C(=O)O.
What is the InChIKey of 2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid?
The InChIKey is LSOYAECIWDHBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-4-17-11(3)18-15-13(16(19)20)10(2)14(21-15)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid?
2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 110172526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).