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

C20H23NO2S — CID 72699818

IUPAC(1S)-14-(cyclopropylmethyl)-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(CC4CC4)cc3CN1CC2
InChIInChI=1S/C20H23NO2S/c1-23-19-8-13-4-5-21-11-14-7-15(6-12-2-3-12)24-20(14)10-17(21)16(13)9-18(19)22/h7-9,12,17,22H,2-6,10-11H2,1H3/t17-/m0/s1
InChIKeyBXKNYHFWOFQBGA-KRWDZBQOSA-N
MW341.48 g/mol
LogP4.07
Rot. Bonds3

About (1S)-14-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 72699818) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is (1S)-14-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
PubChem CID72699818
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name(1S)-14-(cyclopropylmethyl)-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(CC4CC4)cc3CN1CC2
InChIInChI=1S/C20H23NO2S/c1-23-19-8-13-4-5-21-11-14-7-15(6-12-2-3-12)24-20(14)10-17(21)16(13)9-18(19)22/h7-9,12,17,22H,2-6,10-11H2,1H3/t17-/m0/s1
InChIKeyBXKNYHFWOFQBGA-KRWDZBQOSA-N
XLogP4.07
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-14-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (CID 72699818) is (1S)-14-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC4CC4)cc3CN1CC2.
What is the InChIKey of (1S)-14-(cyclopropylmethyl)-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 BXKNYHFWOFQBGA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-23-19-8-13-4-5-21-11-14-7-15(6-12-2-3-12)24-20(14)10-17(21)16(13)9-18(19)22/h7-9,12,17,22H,2-6,10-11H2,1H3/t17-/m0/s1.
What are the key properties of (1S)-14-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 341.48 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-14-(cyclopropylmethyl)-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 72699818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).