(Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide

C22H32ClNO4S — CID 158305663

IUPAC(Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
SMILESCc1cc(CC[C@H](O)/C=C/[C@H]2C(O)C[C@H](O)[C@@H]2C/C=C\CCCC(N)=O)c(Cl)s1
InChIInChI=1S/C22H32ClNO4S/c1-14-12-15(22(23)29-14)8-9-16(25)10-11-18-17(19(26)13-20(18)27)6-4-2-3-5-7-21(24)28/h2,4,10-12,16-20,25-27H,3,5-9,13H2,1H3,(H2,24,28)/b4-2-,11-10+/t16-,17+,18+,19-,20?/m0/s1
InChIKeyGNAXRCLAGDEIPD-YVCWOKFWSA-N
MW442.02 g/mol
LogP3.52
Rot. Bonds11

About (Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide

(Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide (PubChem CID 158305663) has the molecular formula C22H32ClNO4S and a molecular weight of 442.02 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
PubChem CID158305663
Molecular FormulaC22H32ClNO4S
Molecular Weight442.02 g/mol
Exact Mass441.17
IUPAC Name(Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
SMILESCc1cc(CC[C@H](O)/C=C/[C@H]2C(O)C[C@H](O)[C@@H]2C/C=C\CCCC(N)=O)c(Cl)s1
InChIInChI=1S/C22H32ClNO4S/c1-14-12-15(22(23)29-14)8-9-16(25)10-11-18-17(19(26)13-20(18)27)6-4-2-3-5-7-21(24)28/h2,4,10-12,16-20,25-27H,3,5-9,13H2,1H3,(H2,24,28)/b4-2-,11-10+/t16-,17+,18+,19-,20?/m0/s1
InChIKeyGNAXRCLAGDEIPD-YVCWOKFWSA-N
XLogP3.52
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.02
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide with MolForge

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Related Compounds

(E)-7-[2-[(E)-5-(2,5-dichlorothiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 20698846
7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
CID 54213489
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enamide
CID 134688569
(Z)-7-[(1R,2R)-2-[(E)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 59959281
(E)-7-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-(5-methylthiophen-3-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 20698854
(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide
CID 11533332
4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol
CID 18710629
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10046692
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315
7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91075383
7-[(1R,2R,3R,5S)-2-[(3S)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91224090
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide?
The IUPAC name of (Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide (CID 158305663) is (Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide.
What is the SMILES notation for (Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide is Cc1cc(CC[C@H](O)/C=C/[C@H]2C(O)C[C@H](O)[C@@H]2C/C=C\CCCC(N)=O)c(Cl)s1.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide?
The InChIKey is GNAXRCLAGDEIPD-YVCWOKFWSA-N. The full InChI is InChI=1S/C22H32ClNO4S/c1-14-12-15(22(23)29-14)8-9-16(25)10-11-18-17(19(26)13-20(18)27)6-4-2-3-5-7-21(24)28/h2,4,10-12,16-20,25-27H,3,5-9,13H2,1H3,(H2,24,28)/b4-2-,11-10+/t16-,17+,18+,19-,20?/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide?
(Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide has a molecular weight of 442.02 g/mol, XLogP of 3.52, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,5S)-2-[(E,3S)-5-(2-chloro-5-methylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide is sourced from PubChem (CID 158305663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).