[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate

C15H13Cl2NO4S — CID 89478513

IUPAC[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate
SMILESO=C(Oc1ccccc1)O[C@H](CCl)CNC(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H13Cl2NO4S/c16-8-11(9-18-14(19)12-6-7-13(17)23-12)22-15(20)21-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1
InChIKeyRSEYYJUVZXJTGA-LLVKDONJSA-N
MW374.25 g/mol
LogP3.95
Rot. Bonds6

About [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate

[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate (PubChem CID 89478513) has the molecular formula C15H13Cl2NO4S and a molecular weight of 374.25 g/mol. Its IUPAC name is [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate.

Molecular Properties

Compound Name[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate
PubChem CID89478513
Molecular FormulaC15H13Cl2NO4S
Molecular Weight374.25 g/mol
Exact Mass372.99
IUPAC Name[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate
SMILESO=C(Oc1ccccc1)O[C@H](CCl)CNC(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H13Cl2NO4S/c16-8-11(9-18-14(19)12-6-7-13(17)23-12)22-15(20)21-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1
InChIKeyRSEYYJUVZXJTGA-LLVKDONJSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(3-chloro-2-hydroxypropyl)thiophene-2-carboxamide
CID 78109019
phenyl 5-chlorothiophene-2-carboxylate
CID 84819861
N-[3-(benzylamino)-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
CID 21070790
5-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 42910726
4-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81064597
5-chloro-N-[3-(1-phenylethoxy)propyl]thiophene-2-carboxamide
CID 46632667
5-chloro-N-(2-phenoxyphenyl)thiophene-2-carboxamide
CID 841081
5-chloro-N-(2-hydroxy-2-naphthalen-1-ylethyl)thiophene-2-carboxamide
CID 166326558
5-chloro-N-(3-methyl-2-oxobutyl)thiophene-2-carboxamide
CID 64994287
5-chloro-N-(3,3-dimethyl-2-oxobutyl)thiophene-2-carboxamide
CID 64991724
2-[[2-[(5-chlorothiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 43387544
5-chloro-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide
CID 106117523

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate?
The IUPAC name of [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate (CID 89478513) is [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate.
What is the SMILES notation for [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate?
The canonical SMILES for [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate is O=C(Oc1ccccc1)O[C@H](CCl)CNC(=O)c1ccc(Cl)s1.
What is the InChIKey of [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate?
The InChIKey is RSEYYJUVZXJTGA-LLVKDONJSA-N. The full InChI is InChI=1S/C15H13Cl2NO4S/c16-8-11(9-18-14(19)12-6-7-13(17)23-12)22-15(20)21-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1.
What are the key properties of [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate?
[(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate has a molecular weight of 374.25 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-chloro-3-[(5-chlorothiophene-2-carbonyl)amino]propan-2-yl] phenyl carbonate is sourced from PubChem (CID 89478513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).