3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid

C19H21NO6S — CID 142777576

IUPAC3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc(NC(=O)OCc2ccccc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C19H21NO6S/c1-11-13(17(23)26-19(2,3)4)15(27-14(11)16(21)22)20-18(24)25-10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,20,24)(H,21,22)
InChIKeyYXIVVSXETMLTLQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.46
Rot. Bonds5

About 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid

3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid (PubChem CID 142777576) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid
PubChem CID142777576
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc(NC(=O)OCc2ccccc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C19H21NO6S/c1-11-13(17(23)26-19(2,3)4)15(27-14(11)16(21)22)20-18(24)25-10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,20,24)(H,21,22)
InChIKeyYXIVVSXETMLTLQ-UHFFFAOYSA-N
XLogP4.46
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 142777577
2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 21030743
3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 54423033
benzyl 4-acetyl-5-(benzylamino)-3-methylthiophene-2-carboxylate
CID 167489003
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693791
tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid
CID 160764833
tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
CID 54490803
2-O-benzyl 4-O-ethyl 5-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693867
tert-butyl 2-amino-5-formyl-4-methylthiophene-3-carboxylate;methoxymethylbenzene
CID 142259310

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid (CID 142777576) is 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid is Cc1c(C(=O)O)sc(NC(=O)OCc2ccccc2)c1C(=O)OC(C)(C)C.
What is the InChIKey of 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid?
The InChIKey is YXIVVSXETMLTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-11-13(17(23)26-19(2,3)4)15(27-14(11)16(21)22)20-18(24)25-10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,20,24)(H,21,22).
What are the key properties of 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid?
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 142777576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).