[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C18H18ClNO4S — CID 8650541

IUPAC[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1COc2ccc(Cl)cc2C1)C(=O)NCc1cccs1
InChIInChI=1S/C18H18ClNO4S/c1-11(17(21)20-9-15-3-2-6-25-15)24-18(22)13-7-12-8-14(19)4-5-16(12)23-10-13/h2-6,8,11,13H,7,9-10H2,1H3,(H,20,21)/t11-,13+/m1/s1
InChIKeyYZLJDIRAQPKHES-YPMHNXCESA-N
MW379.87 g/mol
LogP3.20
Rot. Bonds5

About [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8650541) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8650541
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1COc2ccc(Cl)cc2C1)C(=O)NCc1cccs1
InChIInChI=1S/C18H18ClNO4S/c1-11(17(21)20-9-15-3-2-6-25-15)24-18(22)13-7-12-8-14(19)4-5-16(12)23-10-13/h2-6,8,11,13H,7,9-10H2,1H3,(H,20,21)/t11-,13+/m1/s1
InChIKeyYZLJDIRAQPKHES-YPMHNXCESA-N
XLogP3.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648995
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645854
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643971
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8642870
[1-(3-acetylanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621129
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641928
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8649502
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647053
6-methoxy-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578255
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643620
[1-(2-nitroanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621606
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8650541) is [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is C[C@@H](OC(=O)[C@@H]1COc2ccc(Cl)cc2C1)C(=O)NCc1cccs1.
What is the InChIKey of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is YZLJDIRAQPKHES-YPMHNXCESA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-11(17(21)20-9-15-3-2-6-25-15)24-18(22)13-7-12-8-14(19)4-5-16(12)23-10-13/h2-6,8,11,13H,7,9-10H2,1H3,(H,20,21)/t11-,13+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 379.87 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8650541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).