ethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate

C31H35ClN2O3S — CID 129242383

IUPACethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate
SMILESCCOC(=O)CCCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C31H35ClN2O3S/c1-2-36-30(35)9-5-6-18-38-24-12-13-28(32)22(19-24)20-34-31(15-16-31)27-21-33-17-14-25(27)26-7-3-4-8-29(26)37-23-10-11-23/h3-4,7-8,12-14,17,19,21,23,34H,2,5-6,9-11,15-16,18,20H2,1H3
InChIKeyDQCHOJCIPVJXSL-UHFFFAOYSA-N
MW551.15 g/mol
LogP7.55
Rot. Bonds14

About ethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate

ethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate (PubChem CID 129242383) has the molecular formula C31H35ClN2O3S and a molecular weight of 551.15 g/mol. Its IUPAC name is ethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate
PubChem CID129242383
Molecular FormulaC31H35ClN2O3S
Molecular Weight551.15 g/mol
Exact Mass550.21
IUPAC Nameethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate
SMILESCCOC(=O)CCCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C31H35ClN2O3S/c1-2-36-30(35)9-5-6-18-38-24-12-13-28(32)22(19-24)20-34-31(15-16-31)27-21-33-17-14-25(27)26-7-3-4-8-29(26)37-23-10-11-23/h3-4,7-8,12-14,17,19,21,23,34H,2,5-6,9-11,15-16,18,20H2,1H3
InChIKeyDQCHOJCIPVJXSL-UHFFFAOYSA-N
XLogP7.55
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.15
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate?
The IUPAC name of ethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate (CID 129242383) is ethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate.
What is the SMILES notation for ethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate?
The canonical SMILES for ethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate is CCOC(=O)CCCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of ethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate?
The InChIKey is DQCHOJCIPVJXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN2O3S/c1-2-36-30(35)9-5-6-18-38-24-12-13-28(32)22(19-24)20-34-31(15-16-31)27-21-33-17-14-25(27)26-7-3-4-8-29(26)37-23-10-11-23/h3-4,7-8,12-14,17,19,21,23,34H,2,5-6,9-11,15-16,18,20H2,1H3.
What are the key properties of ethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate?
ethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate has a molecular weight of 551.15 g/mol, XLogP of 7.55, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate is sourced from PubChem (CID 129242383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).