1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C26H35ClN4O3S — CID 83279705

IUPAC1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)(C)c1nn(C(C)(C)C)c2c1C(c1ccccc1Cl)SCC(=O)N2CC(=O)N1CCOCC1
InChIInChI=1S/C26H35ClN4O3S/c1-25(2,3)23-21-22(17-9-7-8-10-18(17)27)35-16-20(33)30(24(21)31(28-23)26(4,5)6)15-19(32)29-11-13-34-14-12-29/h7-10,22H,11-16H2,1-6H3
InChIKeySRHBWPVRAQIEMU-UHFFFAOYSA-N
MW519.11 g/mol
LogP4.62
Rot. Bonds3

About 1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 83279705) has the molecular formula C26H35ClN4O3S and a molecular weight of 519.11 g/mol. Its IUPAC name is 1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID83279705
Molecular FormulaC26H35ClN4O3S
Molecular Weight519.11 g/mol
Exact Mass518.21
IUPAC Name1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)(C)c1nn(C(C)(C)C)c2c1C(c1ccccc1Cl)SCC(=O)N2CC(=O)N1CCOCC1
InChIInChI=1S/C26H35ClN4O3S/c1-25(2,3)23-21-22(17-9-7-8-10-18(17)27)35-16-20(33)30(24(21)31(28-23)26(4,5)6)15-19(32)29-11-13-34-14-12-29/h7-10,22H,11-16H2,1-6H3
InChIKeySRHBWPVRAQIEMU-UHFFFAOYSA-N
XLogP4.62
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.11
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 83279705) is 1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)(C)c1nn(C(C)(C)C)c2c1C(c1ccccc1Cl)SCC(=O)N2CC(=O)N1CCOCC1.
What is the InChIKey of 1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is SRHBWPVRAQIEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O3S/c1-25(2,3)23-21-22(17-9-7-8-10-18(17)27)35-16-20(33)30(24(21)31(28-23)26(4,5)6)15-19(32)29-11-13-34-14-12-29/h7-10,22H,11-16H2,1-6H3.
What are the key properties of 1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 519.11 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-4-(2-chlorophenyl)-8-(2-morpholin-4-yl-2-oxoethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 83279705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).