[2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;methanol

C29H42Cl3NO6S — CID 144965411

IUPAC[2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;methanol
SMILESCCCc1ccc(C(=O)OCC(CO)(CO)CNC(C)=O)s1.CO.Clc1cc(Cl)cc(CCC2CCC(Cl)C2)c1
InChIInChI=1S/C15H23NO5S.C13H15Cl3.CH4O/c1-3-4-12-5-6-13(22-12)14(20)21-10-15(8-17,9-18)7-16-11(2)19;14-11-4-3-9(5-11)1-2-10-6-12(15)8-13(16)7-10;1-2/h5-6,17-18H,3-4,7-10H2,1-2H3,(H,16,19);6-9,11H,1-5H2;2H,1H3
InChIKeyRXHSKTHKMDTSFY-UHFFFAOYSA-N
MW639.08 g/mol
LogP5.91
Rot. Bonds12

About [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;methanol

[2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;methanol (PubChem CID 144965411) has the molecular formula C29H42Cl3NO6S and a molecular weight of 639.08 g/mol. Its IUPAC name is [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;methanol.

Molecular Properties

Compound Name[2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;methanol
PubChem CID144965411
Molecular FormulaC29H42Cl3NO6S
Molecular Weight639.08 g/mol
Exact Mass637.18
IUPAC Name[2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;methanol
SMILESCCCc1ccc(C(=O)OCC(CO)(CO)CNC(C)=O)s1.CO.Clc1cc(Cl)cc(CCC2CCC(Cl)C2)c1
InChIInChI=1S/C15H23NO5S.C13H15Cl3.CH4O/c1-3-4-12-5-6-13(22-12)14(20)21-10-15(8-17,9-18)7-16-11(2)19;14-11-4-3-9(5-11)1-2-10-6-12(15)8-13(16)7-10;1-2/h5-6,17-18H,3-4,7-10H2,1-2H3,(H,16,19);6-9,11H,1-5H2;2H,1H3
InChIKeyRXHSKTHKMDTSFY-UHFFFAOYSA-N
XLogP5.91
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.08
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1-chloro-3-[2-(3-chlorocyclopentyl)ethyl]-5-methylbenzene;methanol
CID 144965419
[2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 118531003
1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;ethane;2-propylthiophene
CID 144960746
[2,3-dihydroxy-2-(hydroxymethyl)propyl] 5-[3-[5-chloro-2-[2-(3-chloro-5-methylphenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 123541303
(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
[2-[acetyl(2-hydroxyethyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] 4-[2,4-dichloro-6-[2-(3-chlorocyclopentyl)ethyl]phenyl]-5-propylthiophene-2-carboxylate
CID 123748409
[4-[acetyl(propyl)amino]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 118531005
cis-(1R,3S)-1-chloro-3-oct-7-enylcyclopentane;5-propylthiophene-2-carboxylic acid
CID 143803626
2-(diethylamino)ethyl 5-[3-[(1S)-2-[2-(3,5-dichlorophenyl)ethyl]-5-methylcyclopentyl]propyl]thiophene-2-carboxylate
CID 155062996
[4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 118514992
methyl 5-propylthiophene-2-carboxylate
CID 14933665
[4-[(dimethylamino)methyl]phenyl] 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 126709703

Frequently Asked Questions

What is the IUPAC name of [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;methanol?
The IUPAC name of [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;methanol (CID 144965411) is [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;methanol.
What is the SMILES notation for [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;methanol?
The canonical SMILES for [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;methanol is CCCc1ccc(C(=O)OCC(CO)(CO)CNC(C)=O)s1.CO.Clc1cc(Cl)cc(CCC2CCC(Cl)C2)c1.
What is the InChIKey of [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;methanol?
The InChIKey is RXHSKTHKMDTSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S.C13H15Cl3.CH4O/c1-3-4-12-5-6-13(22-12)14(20)21-10-15(8-17,9-18)7-16-11(2)19;14-11-4-3-9(5-11)1-2-10-6-12(15)8-13(16)7-10;1-2/h5-6,17-18H,3-4,7-10H2,1-2H3,(H,16,19);6-9,11H,1-5H2;2H,1H3.
What are the key properties of [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;methanol?
[2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;methanol has a molecular weight of 639.08 g/mol, XLogP of 5.91, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetamidomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 5-propylthiophene-2-carboxylate;1,3-dichloro-5-[2-(3-chlorocyclopentyl)ethyl]benzene;methanol is sourced from PubChem (CID 144965411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).