ethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate

C16H19ClN2O3S — CID 170892715

IUPACethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)sc(CC(N)CO)c1Cl
InChIInChI=1S/C16H19ClN2O3S/c1-2-22-16(21)13-14(17)12(8-10(18)9-20)23-15(13)19-11-6-4-3-5-7-11/h3-7,10,19-20H,2,8-9,18H2,1H3
InChIKeyLAUACCDQWQNSTC-UHFFFAOYSA-N
MW354.86 g/mol
LogP3.18
Rot. Bonds7

About ethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate

ethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate (PubChem CID 170892715) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is ethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate
PubChem CID170892715
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Nameethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)sc(CC(N)CO)c1Cl
InChIInChI=1S/C16H19ClN2O3S/c1-2-22-16(21)13-14(17)12(8-10(18)9-20)23-15(13)19-11-6-4-3-5-7-11/h3-7,10,19-20H,2,8-9,18H2,1H3
InChIKeyLAUACCDQWQNSTC-UHFFFAOYSA-N
XLogP3.18
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate
CID 2324637
ethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate
CID 164627768
ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
CID 89416676
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate
CID 58180803
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
CID 161068399
ethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate
CID 164628074
ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376080
ethyl 2-anilino-5-methyl-6H-1,3-thiazine-4-carboxylate
CID 10754942
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
ethyl 2-(4-chloroanilino)-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]thiophene-3-carboxylate
CID 135440901

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate?
The IUPAC name of ethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate (CID 170892715) is ethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate is CCOC(=O)c1c(Nc2ccccc2)sc(CC(N)CO)c1Cl.
What is the InChIKey of ethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate?
The InChIKey is LAUACCDQWQNSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c1-2-22-16(21)13-14(17)12(8-10(18)9-20)23-15(13)19-11-6-4-3-5-7-11/h3-7,10,19-20H,2,8-9,18H2,1H3.
What are the key properties of ethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate?
ethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate has a molecular weight of 354.86 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-amino-3-hydroxypropyl)-2-anilino-4-chlorothiophene-3-carboxylate is sourced from PubChem (CID 170892715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).