2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one

C28H34N2O4S2 — CID 23325710

IUPAC2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one
SMILESCC(C)(C(=O)c1ccc2c(c1)Sc1cc(C(=O)C(C)(C)N3CCOCC3)ccc1S2)N1CCOCC1
InChIInChI=1S/C28H34N2O4S2/c1-27(2,29-9-13-33-14-10-29)25(31)19-5-7-21-23(17-19)36-24-18-20(6-8-22(24)35-21)26(32)28(3,4)30-11-15-34-16-12-30/h5-8,17-18H,9-16H2,1-4H3
InChIKeyNGHHIAQRPXWQKO-UHFFFAOYSA-N
MW526.72 g/mol
LogP4.89
Rot. Bonds6

About 2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one

2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one (PubChem CID 23325710) has the molecular formula C28H34N2O4S2 and a molecular weight of 526.72 g/mol. Its IUPAC name is 2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one
PubChem CID23325710
Molecular FormulaC28H34N2O4S2
Molecular Weight526.72 g/mol
Exact Mass526.20
IUPAC Name2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one
SMILESCC(C)(C(=O)c1ccc2c(c1)Sc1cc(C(=O)C(C)(C)N3CCOCC3)ccc1S2)N1CCOCC1
InChIInChI=1S/C28H34N2O4S2/c1-27(2,29-9-13-33-14-10-29)25(31)19-5-7-21-23(17-19)36-24-18-20(6-8-22(24)35-21)26(32)28(3,4)30-11-15-34-16-12-30/h5-8,17-18H,9-16H2,1-4H3
InChIKeyNGHHIAQRPXWQKO-UHFFFAOYSA-N
XLogP4.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.72
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-1-(10-methylphenothiazin-2-yl)-2-morpholin-4-ylpropan-1-one
CID 19879415
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CID 19879459
1-(3-fluorophenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 79044890
1-[9-[6-[3,6-bis(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-9-yl]hexyl]-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 147279246
2-(2-methyl-2-morpholin-4-ylpropanoyl)fluoren-9-one
CID 19879395
1-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19879385
1-[4-[4-[3,4-bis(phosphanylmethyl)phenyl]phenyl]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 159182083
[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 138517356
S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate
CID 87506630
1-(4-benzylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 139636623
2-methyl-2-morpholin-4-yl-1-(4-phenylsulfanylphenyl)propan-1-one
CID 19879538
2-methyl-1-(10-methylphenoxazin-2-yl)-2-morpholin-4-ylpropan-1-one
CID 19879386

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one (CID 23325710) is 2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one is CC(C)(C(=O)c1ccc2c(c1)Sc1cc(C(=O)C(C)(C)N3CCOCC3)ccc1S2)N1CCOCC1.
What is the InChIKey of 2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one?
The InChIKey is NGHHIAQRPXWQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4S2/c1-27(2,29-9-13-33-14-10-29)25(31)19-5-7-21-23(17-19)36-24-18-20(6-8-22(24)35-21)26(32)28(3,4)30-11-15-34-16-12-30/h5-8,17-18H,9-16H2,1-4H3.
What are the key properties of 2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one?
2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one has a molecular weight of 526.72 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[8-(2-methyl-2-morpholin-4-ylpropanoyl)thianthren-2-yl]-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 23325710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).