[(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone

C25H19ClNO2PS2 — CID 54751780

IUPAC[(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1Oc2c(Cl)cccc2[C@H]1NP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19ClNO2PS2/c26-20-14-7-13-19-22(25(29-24(19)20)23(28)21-15-8-16-32-21)27-30(31,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,22,25H,(H,27,31)/t22-,25-/m1/s1
InChIKeyVGXHAMZZROPBKK-RCZVLFRGSA-N
MW495.99 g/mol
LogP5.72
Rot. Bonds6

About [(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone

[(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone (PubChem CID 54751780) has the molecular formula C25H19ClNO2PS2 and a molecular weight of 495.99 g/mol. Its IUPAC name is [(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone
PubChem CID54751780
Molecular FormulaC25H19ClNO2PS2
Molecular Weight495.99 g/mol
Exact Mass495.03
IUPAC Name[(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1Oc2c(Cl)cccc2[C@H]1NP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19ClNO2PS2/c26-20-14-7-13-19-22(25(29-24(19)20)23(28)21-15-8-16-32-21)27-30(31,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,22,25H,(H,27,31)/t22-,25-/m1/s1
InChIKeyVGXHAMZZROPBKK-RCZVLFRGSA-N
XLogP5.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139275
N-(2-chlorophenyl)thiophene-2-carboxamide
CID 652985
[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110509291
2-[N-(diphenylphosphinothioylamino)-C-methylcarbonimidoyl]thiophene
CID 5222942
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
(2S)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)propanoic acid
CID 66925891
[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4295836
(2,6-dichlorophenyl)methyl thiophene-2-carboxylate
CID 925952
(1R,11S,12R,16R)-14-(3,4-dichlorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124768460
3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 45430554
[(1S,3S)-3-(2-hydroxyphenyl)-2,2-dimethylcyclopropyl]-thiophen-2-ylmethanone
CID 154720984
(E)-3-(2-chlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43244503

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone (CID 54751780) is [(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)[C@@H]1Oc2c(Cl)cccc2[C@H]1NP(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone?
The InChIKey is VGXHAMZZROPBKK-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H19ClNO2PS2/c26-20-14-7-13-19-22(25(29-24(19)20)23(28)21-15-8-16-32-21)27-30(31,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,22,25H,(H,27,31)/t22-,25-/m1/s1.
What are the key properties of [(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone?
[(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone has a molecular weight of 495.99 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 54751780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).