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

C20H24ClNO2S — CID 72699904

IUPAC(1S)-14-(4-chlorobutyl)-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(CCCCCl)cc3CN1CC2
InChIInChI=1S/C20H24ClNO2S/c1-24-19-9-13-5-7-22-12-14-8-15(4-2-3-6-21)25-20(14)11-17(22)16(13)10-18(19)23/h8-10,17,23H,2-7,11-12H2,1H3/t17-/m0/s1
InChIKeyMRYWDVLOYWQXCU-KRWDZBQOSA-N
MW377.94 g/mol
LogP4.68
Rot. Bonds5

About (1S)-14-(4-chlorobutyl)-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-(4-chlorobutyl)-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 72699904) has the molecular formula C20H24ClNO2S and a molecular weight of 377.94 g/mol. Its IUPAC name is (1S)-14-(4-chlorobutyl)-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-(4-chlorobutyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
PubChem CID72699904
Molecular FormulaC20H24ClNO2S
Molecular Weight377.94 g/mol
Exact Mass377.12
IUPAC Name(1S)-14-(4-chlorobutyl)-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(CCCCCl)cc3CN1CC2
InChIInChI=1S/C20H24ClNO2S/c1-24-19-9-13-5-7-22-12-14-8-15(4-2-3-6-21)25-20(14)11-17(22)16(13)10-18(19)23/h8-10,17,23H,2-7,11-12H2,1H3/t17-/m0/s1
InChIKeyMRYWDVLOYWQXCU-KRWDZBQOSA-N
XLogP4.68
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-14-(4-chlorobutyl)-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-(4-chlorobutyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (CID 72699904) is (1S)-14-(4-chlorobutyl)-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-(4-chlorobutyl)-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-(4-chlorobutyl)-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(CCCCCl)cc3CN1CC2.
What is the InChIKey of (1S)-14-(4-chlorobutyl)-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 MRYWDVLOYWQXCU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24ClNO2S/c1-24-19-9-13-5-7-22-12-14-8-15(4-2-3-6-21)25-20(14)11-17(22)16(13)10-18(19)23/h8-10,17,23H,2-7,11-12H2,1H3/t17-/m0/s1.
What are the key properties of (1S)-14-(4-chlorobutyl)-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-(4-chlorobutyl)-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 377.94 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-14-(4-chlorobutyl)-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 72699904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).