(2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C25H30Cl3NO5S — CID 163603019

IUPAC(2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCC(O)(CN=O)COC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C25H30Cl3NO5S/c1-25(32,13-29-33)14-34-24(31)23-8-6-18(35-23)3-2-4-19-20(22(30)12-21(19)28)7-5-15-9-16(26)11-17(27)10-15/h6,8-11,19-22,30,32H,2-5,7,12-14H2,1H3/t19-,20-,21-,22-,25?/m1/s1
InChIKeyGZIFEDNHAGLSIB-KOGKCOTNSA-N
MW562.94 g/mol
LogP6.29
Rot. Bonds12

About (2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

(2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 163603019) has the molecular formula C25H30Cl3NO5S and a molecular weight of 562.94 g/mol. Its IUPAC name is (2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name(2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID163603019
Molecular FormulaC25H30Cl3NO5S
Molecular Weight562.94 g/mol
Exact Mass561.09
IUPAC Name(2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
SMILESCC(O)(CN=O)COC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C25H30Cl3NO5S/c1-25(32,13-29-33)14-34-24(31)23-8-6-18(35-23)3-2-4-19-20(22(30)12-21(19)28)7-5-15-9-16(26)11-17(27)10-15/h6,8-11,19-22,30,32H,2-5,7,12-14H2,1H3/t19-,20-,21-,22-,25?/m1/s1
InChIKeyGZIFEDNHAGLSIB-KOGKCOTNSA-N
XLogP6.29
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.94
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of (2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 163603019) is (2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for (2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for (2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is CC(O)(CN=O)COC(=O)c1ccc(CCC[C@@H]2[C@@H](CCc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of (2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is GZIFEDNHAGLSIB-KOGKCOTNSA-N. The full InChI is InChI=1S/C25H30Cl3NO5S/c1-25(32,13-29-33)14-34-24(31)23-8-6-18(35-23)3-2-4-19-20(22(30)12-21(19)28)7-5-15-9-16(26)11-17(27)10-15/h6,8-11,19-22,30,32H,2-5,7,12-14H2,1H3/t19-,20-,21-,22-,25?/m1/s1.
What are the key properties of (2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?
(2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 562.94 g/mol, XLogP of 6.29, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methyl-3-nitrosopropyl) 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 163603019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).