methyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide

C24H22N2O3S2 — CID 158480369

IUPACmethyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide
SMILESCC(=O)Nc1csc(-c2ccccc2)c1.COC(=O)c1sc(-c2ccccc2)cc1N
InChIInChI=1S/C12H11NO2S.C12H11NOS/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8;1-9(14)13-11-7-12(15-8-11)10-5-3-2-4-6-10/h2-7H,13H2,1H3;2-8H,1H3,(H,13,14)
InChIKeyHHLGPBUISRHBOV-UHFFFAOYSA-N
MW450.59 g/mol
LogP6.16
Rot. Bonds4

About methyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide

methyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide (PubChem CID 158480369) has the molecular formula C24H22N2O3S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is methyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide.

Molecular Properties

Compound Namemethyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide
PubChem CID158480369
Molecular FormulaC24H22N2O3S2
Molecular Weight450.59 g/mol
Exact Mass450.11
IUPAC Namemethyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide
SMILESCC(=O)Nc1csc(-c2ccccc2)c1.COC(=O)c1sc(-c2ccccc2)cc1N
InChIInChI=1S/C12H11NO2S.C12H11NOS/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8;1-9(14)13-11-7-12(15-8-11)10-5-3-2-4-6-10/h2-7H,13H2,1H3;2-8H,1H3,(H,13,14)
InChIKeyHHLGPBUISRHBOV-UHFFFAOYSA-N
XLogP6.16
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-amino-5-phenylthiophen-2-yl)ethanone
CID 2807849
methyl 3-amino-5-(4-iodophenyl)thiophene-2-carboxylate
CID 43155534
methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate
CID 11994774
methyl 2-[(5-phenylthiophen-3-yl)amino]propanoate
CID 69319766
methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 157100937
methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate
CID 81294950
N-(3-acetamidophenyl)-3-methoxy-5-phenylthiophene-2-carboxamide
CID 55834572
methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate
CID 43155499
sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate
CID 165455794
methyl 3-[[2-(4-methoxyphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8718962
methyl 3-amino-5-(3-chloro-2-fluorophenyl)thiophene-2-carboxylate
CID 81266303
methyl 3-(1-hydroxypropan-2-ylamino)-5-phenylthiophene-2-carboxylate
CID 59752386

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide?
The IUPAC name of methyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide (CID 158480369) is methyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide.
What is the SMILES notation for methyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide?
The canonical SMILES for methyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide is CC(=O)Nc1csc(-c2ccccc2)c1.COC(=O)c1sc(-c2ccccc2)cc1N.
What is the InChIKey of methyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide?
The InChIKey is HHLGPBUISRHBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S.C12H11NOS/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8;1-9(14)13-11-7-12(15-8-11)10-5-3-2-4-6-10/h2-7H,13H2,1H3;2-8H,1H3,(H,13,14).
What are the key properties of methyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide?
methyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide has a molecular weight of 450.59 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide is sourced from PubChem (CID 158480369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).