(R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

C23H26N4O2S2 — CID 169154740

IUPAC(R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(-c3cccc4ncsc34)n(C)c(=O)c2c1
InChIInChI=1S/C23H26N4O2S2/c1-13-10-16(14(2)26-31(29)23(3,4)5)19-17(11-13)22(28)27(6)21(25-19)15-8-7-9-18-20(15)30-12-24-18/h7-12,14,26H,1-6H3/t14-,31-/m1/s1
InChIKeyUBLRHXYGNGYKCH-JKGBWWFKSA-N
MW454.62 g/mol
LogP4.63
Rot. Bonds4

About (R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 169154740) has the molecular formula C23H26N4O2S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID169154740
Molecular FormulaC23H26N4O2S2
Molecular Weight454.62 g/mol
Exact Mass454.15
IUPAC Name(R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(-c3cccc4ncsc34)n(C)c(=O)c2c1
InChIInChI=1S/C23H26N4O2S2/c1-13-10-16(14(2)26-31(29)23(3,4)5)19-17(11-13)22(28)27(6)21(25-19)15-8-7-9-18-20(15)30-12-24-18/h7-12,14,26H,1-6H3/t14-,31-/m1/s1
InChIKeyUBLRHXYGNGYKCH-JKGBWWFKSA-N
XLogP4.63
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium
CID 174056124
(R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154610
(R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154802
(R)-2-methyl-N-[(1R)-1-(7-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethyl]propane-2-sulfinamide
CID 178071771
(R)-N-[(1R)-1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154855
(R)-2-methyl-N-[(1R)-1-(7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclopentane]-5-yl)ethyl]propane-2-sulfinamide
CID 177369948
propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 176864981
5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 176865150
(R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 170753107
(R)-N-[(1R)-1-(5-ethyl-2-methoxy-9-methylbenzo[c][2,7]naphthyridin-7-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 169154903
methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 171102930
(R)-N-[(1R)-1-(6-methoxy-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 170753620

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 169154740) is (R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is Cc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(-c3cccc4ncsc34)n(C)c(=O)c2c1.
What is the InChIKey of (R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is UBLRHXYGNGYKCH-JKGBWWFKSA-N. The full InChI is InChI=1S/C23H26N4O2S2/c1-13-10-16(14(2)26-31(29)23(3,4)5)19-17(11-13)22(28)27(6)21(25-19)15-8-7-9-18-20(15)30-12-24-18/h7-12,14,26H,1-6H3/t14-,31-/m1/s1.
What are the key properties of (R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 454.62 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169154740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).