ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate

C23H25ClN2O5S — CID 21018848

IUPACethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OC(=S)N2CCOCC2)cc1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H25ClN2O5S/c1-2-30-22(28)20(25-21(27)18-5-3-4-6-19(18)24)15-16-7-9-17(10-8-16)31-23(32)26-11-13-29-14-12-26/h3-10,20H,2,11-15H2,1H3,(H,25,27)
InChIKeyMNBCINOTOXMQIW-UHFFFAOYSA-N
MW476.98 g/mol
LogP3.24
Rot. Bonds7

About ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate

ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate (PubChem CID 21018848) has the molecular formula C23H25ClN2O5S and a molecular weight of 476.98 g/mol. Its IUPAC name is ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate
PubChem CID21018848
Molecular FormulaC23H25ClN2O5S
Molecular Weight476.98 g/mol
Exact Mass476.12
IUPAC Nameethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OC(=S)N2CCOCC2)cc1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H25ClN2O5S/c1-2-30-22(28)20(25-21(27)18-5-3-4-6-19(18)24)15-16-7-9-17(10-8-16)31-23(32)26-11-13-29-14-12-26/h3-10,20H,2,11-15H2,1H3,(H,25,27)
InChIKeyMNBCINOTOXMQIW-UHFFFAOYSA-N
XLogP3.24
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 22888788
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
ethyl 3-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]propanoate
CID 142971104
ethyl (2S)-3-(4-chlorophenyl)-2-(naphthalene-1-carbonylamino)propanoate
CID 22093441
2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 68842473
2-[(2-chlorobenzoyl)amino]-3-[4-[cyclobutylidene(piperidin-1-yl)methoxy]phenyl]propanoic acid
CID 143139793
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
(2S)-3-[4-(morpholine-4-carbonyloxy)phenyl]-2-(naphthalene-2-carbonylamino)propanoic acid
CID 11532446
[4-[2-[(2-fluorobenzoyl)amino]-4-(2-morpholin-4-ylphenyl)-3-oxobutyl]phenyl] acetate
CID 158287580
butane;2-[(2-chlorobenzoyl)amino]-3-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethenoxy]phenyl]propanoic acid
CID 143139786
prop-2-enyl (2R)-2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 40578348
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate?
The IUPAC name of ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate (CID 21018848) is ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate?
The canonical SMILES for ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate is CCOC(=O)C(Cc1ccc(OC(=S)N2CCOCC2)cc1)NC(=O)c1ccccc1Cl.
What is the InChIKey of ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate?
The InChIKey is MNBCINOTOXMQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5S/c1-2-30-22(28)20(25-21(27)18-5-3-4-6-19(18)24)15-16-7-9-17(10-8-16)31-23(32)26-11-13-29-14-12-26/h3-10,20H,2,11-15H2,1H3,(H,25,27).
What are the key properties of ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate?
ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate has a molecular weight of 476.98 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbothioyloxy)phenyl]propanoate is sourced from PubChem (CID 21018848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).