methyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate

C20H21ClN2O4S2 — CID 70283727

IUPACmethyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1S(=S=O)CCC2N
InChIInChI=1S/C20H21ClN2O4S2/c1-27-20(25)17(11-12-5-7-13(21)8-6-12)23-19(24)15-4-2-3-14-16(22)9-10-29(28-26)18(14)15/h2-8,16-17H,9-11,22H2,1H3,(H,23,24)/t16?,17-,29?/m0/s1
InChIKeyGJXQEEKHMYDWIB-JEGXDUJKSA-N
MW452.99 g/mol
LogP2.36
Rot. Bonds5

About methyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate

methyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate (PubChem CID 70283727) has the molecular formula C20H21ClN2O4S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is methyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate
PubChem CID70283727
Molecular FormulaC20H21ClN2O4S2
Molecular Weight452.99 g/mol
Exact Mass452.06
IUPAC Namemethyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1S(=S=O)CCC2N
InChIInChI=1S/C20H21ClN2O4S2/c1-27-20(25)17(11-12-5-7-13(21)8-6-12)23-19(24)15-4-2-3-14-16(22)9-10-29(28-26)18(14)15/h2-8,16-17H,9-11,22H2,1H3,(H,23,24)/t16?,17-,29?/m0/s1
InChIKeyGJXQEEKHMYDWIB-JEGXDUJKSA-N
XLogP2.36
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate (CID 70283727) is methyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate is COC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1S(=S=O)CCC2N.
What is the InChIKey of methyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate?
The InChIKey is GJXQEEKHMYDWIB-JEGXDUJKSA-N. The full InChI is InChI=1S/C20H21ClN2O4S2/c1-27-20(25)17(11-12-5-7-13(21)8-6-12)23-19(24)15-4-2-3-14-16(22)9-10-29(28-26)18(14)15/h2-8,16-17H,9-11,22H2,1H3,(H,23,24)/t16?,17-,29?/m0/s1.
What are the key properties of methyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate?
methyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate has a molecular weight of 452.99 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-amino-1-sulfinyl-3,4-dihydro-2H-thiochromene-8-carbonyl)amino]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 70283727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).