(1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol

C18H20ClNO2S — CID 72699815

IUPAC(1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
SMILESCOc1cc2c(cc1O)[C@@H]1Cc3sc(CCCl)cc3CN1CC2
InChIInChI=1S/C18H20ClNO2S/c1-22-17-7-11-3-5-20-10-12-6-13(2-4-19)23-18(12)9-15(20)14(11)8-16(17)21/h6-8,15,21H,2-5,9-10H2,1H3/t15-/m0/s1
InChIKeyJMWRDCITGMOBIH-HNNXBMFYSA-N
MW349.88 g/mol
LogP3.90
Rot. Bonds3

About (1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol

(1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (PubChem CID 72699815) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is (1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol.

Molecular Properties

Compound Name(1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
PubChem CID72699815
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name(1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
SMILESCOc1cc2c(cc1O)[C@@H]1Cc3sc(CCCl)cc3CN1CC2
InChIInChI=1S/C18H20ClNO2S/c1-22-17-7-11-3-5-20-10-12-6-13(2-4-19)23-18(12)9-15(20)14(11)8-16(17)21/h6-8,15,21H,2-5,9-10H2,1H3/t15-/m0/s1
InChIKeyJMWRDCITGMOBIH-HNNXBMFYSA-N
XLogP3.90
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The IUPAC name of (1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (CID 72699815) is (1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol.
What is the SMILES notation for (1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The canonical SMILES for (1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol is COc1cc2c(cc1O)[C@@H]1Cc3sc(CCCl)cc3CN1CC2.
What is the InChIKey of (1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The InChIKey is JMWRDCITGMOBIH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-22-17-7-11-3-5-20-10-12-6-13(2-4-19)23-18(12)9-15(20)14(11)8-16(17)21/h6-8,15,21H,2-5,9-10H2,1H3/t15-/m0/s1.
What are the key properties of (1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
(1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol has a molecular weight of 349.88 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-14-(2-chloroethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol is sourced from PubChem (CID 72699815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).