4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C20H22ClN3O5S — CID 75489663

IUPAC4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC1(C)CC(n2[nH]c(=O)c3c2NC(=O)CSC3c2cc(Cl)c3c(c2)OCO3)CCO1
InChIInChI=1S/C20H22ClN3O5S/c1-20(2)7-11(3-4-29-20)24-18-15(19(26)23-24)17(30-8-14(25)22-18)10-5-12(21)16-13(6-10)27-9-28-16/h5-6,11,17H,3-4,7-9H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyGTVRTUDPFSMKMQ-UHFFFAOYSA-N
MW451.93 g/mol
LogP3.46
Rot. Bonds2

About 4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 75489663) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is 4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID75489663
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCC1(C)CC(n2[nH]c(=O)c3c2NC(=O)CSC3c2cc(Cl)c3c(c2)OCO3)CCO1
InChIInChI=1S/C20H22ClN3O5S/c1-20(2)7-11(3-4-29-20)24-18-15(19(26)23-24)17(30-8-14(25)22-18)10-5-12(21)16-13(6-10)27-9-28-16/h5-6,11,17H,3-4,7-9H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyGTVRTUDPFSMKMQ-UHFFFAOYSA-N
XLogP3.46
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of 4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 75489663) is 4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for 4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for 4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is CC1(C)CC(n2[nH]c(=O)c3c2NC(=O)CSC3c2cc(Cl)c3c(c2)OCO3)CCO1.
What is the InChIKey of 4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is GTVRTUDPFSMKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-20(2)7-11(3-4-29-20)24-18-15(19(26)23-24)17(30-8-14(25)22-18)10-5-12(21)16-13(6-10)27-9-28-16/h5-6,11,17H,3-4,7-9H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 451.93 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,2-dimethyloxan-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 75489663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).