17-chloro-1-hydroxy-2,5-dimethyl-7-oxa-3-thia-13-azatetracyclo[11.6.1.02,6.014,19]icosa-5,14(19),15,17-tetraene-4,20-dione

C19H20ClNO4S — CID 54580059

IUPAC17-chloro-1-hydroxy-2,5-dimethyl-7-oxa-3-thia-13-azatetracyclo[11.6.1.02,6.014,19]icosa-5,14(19),15,17-tetraene-4,20-dione
SMILESCC1=C2OCCCCCN3C(=O)C(O)(c4cc(Cl)ccc43)C2(C)SC1=O
InChIInChI=1S/C19H20ClNO4S/c1-11-15-18(2,26-16(11)22)19(24)13-10-12(20)6-7-14(13)21(17(19)23)8-4-3-5-9-25-15/h6-7,10,24H,3-5,8-9H2,1-2H3
InChIKeyNTVOMOYEEPUNQJ-UHFFFAOYSA-N
MW393.89 g/mol
LogP3.38
Rot. Bonds

About 17-chloro-1-hydroxy-2,5-dimethyl-7-oxa-3-thia-13-azatetracyclo[11.6.1.02,6.014,19]icosa-5,14(19),15,17-tetraene-4,20-dione

17-chloro-1-hydroxy-2,5-dimethyl-7-oxa-3-thia-13-azatetracyclo[11.6.1.02,6.014,19]icosa-5,14(19),15,17-tetraene-4,20-dione (PubChem CID 54580059) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is 17-chloro-1-hydroxy-2,5-dimethyl-7-oxa-3-thia-13-azatetracyclo[11.6.1.02,6.014,19]icosa-5,14(19),15,17-tetraene-4,20-dione.

Molecular Properties

Compound Name17-chloro-1-hydroxy-2,5-dimethyl-7-oxa-3-thia-13-azatetracyclo[11.6.1.02,6.014,19]icosa-5,14(19),15,17-tetraene-4,20-dione
PubChem CID54580059
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name17-chloro-1-hydroxy-2,5-dimethyl-7-oxa-3-thia-13-azatetracyclo[11.6.1.02,6.014,19]icosa-5,14(19),15,17-tetraene-4,20-dione
SMILESCC1=C2OCCCCCN3C(=O)C(O)(c4cc(Cl)ccc43)C2(C)SC1=O
InChIInChI=1S/C19H20ClNO4S/c1-11-15-18(2,26-16(11)22)19(24)13-10-12(20)6-7-14(13)21(17(19)23)8-4-3-5-9-25-15/h6-7,10,24H,3-5,8-9H2,1-2H3
InChIKeyNTVOMOYEEPUNQJ-UHFFFAOYSA-N
XLogP3.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-chloro-1-hydroxy-2,5-dimethyl-7-oxa-3-thia-13-azatetracyclo[11.6.1.02,6.014,19]icosa-5,14(19),15,17-tetraene-4,20-dione?
The IUPAC name of 17-chloro-1-hydroxy-2,5-dimethyl-7-oxa-3-thia-13-azatetracyclo[11.6.1.02,6.014,19]icosa-5,14(19),15,17-tetraene-4,20-dione (CID 54580059) is 17-chloro-1-hydroxy-2,5-dimethyl-7-oxa-3-thia-13-azatetracyclo[11.6.1.02,6.014,19]icosa-5,14(19),15,17-tetraene-4,20-dione.
What is the SMILES notation for 17-chloro-1-hydroxy-2,5-dimethyl-7-oxa-3-thia-13-azatetracyclo[11.6.1.02,6.014,19]icosa-5,14(19),15,17-tetraene-4,20-dione?
The canonical SMILES for 17-chloro-1-hydroxy-2,5-dimethyl-7-oxa-3-thia-13-azatetracyclo[11.6.1.02,6.014,19]icosa-5,14(19),15,17-tetraene-4,20-dione is CC1=C2OCCCCCN3C(=O)C(O)(c4cc(Cl)ccc43)C2(C)SC1=O.
What is the InChIKey of 17-chloro-1-hydroxy-2,5-dimethyl-7-oxa-3-thia-13-azatetracyclo[11.6.1.02,6.014,19]icosa-5,14(19),15,17-tetraene-4,20-dione?
The InChIKey is NTVOMOYEEPUNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-11-15-18(2,26-16(11)22)19(24)13-10-12(20)6-7-14(13)21(17(19)23)8-4-3-5-9-25-15/h6-7,10,24H,3-5,8-9H2,1-2H3.
What are the key properties of 17-chloro-1-hydroxy-2,5-dimethyl-7-oxa-3-thia-13-azatetracyclo[11.6.1.02,6.014,19]icosa-5,14(19),15,17-tetraene-4,20-dione?
17-chloro-1-hydroxy-2,5-dimethyl-7-oxa-3-thia-13-azatetracyclo[11.6.1.02,6.014,19]icosa-5,14(19),15,17-tetraene-4,20-dione has a molecular weight of 393.89 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chloro-1-hydroxy-2,5-dimethyl-7-oxa-3-thia-13-azatetracyclo[11.6.1.02,6.014,19]icosa-5,14(19),15,17-tetraene-4,20-dione is sourced from PubChem (CID 54580059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).