N-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide

C22H24N4O5S2 — CID 3595758

IUPACN-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
SMILESO=C(COc1ncnc2sc3c(c12)CCCC3)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H24N4O5S2/c27-19(13-31-21-20-17-6-1-2-7-18(17)32-22(20)24-14-23-21)25-15-4-3-5-16(12-15)33(28,29)26-8-10-30-11-9-26/h3-5,12,14H,1-2,6-11,13H2,(H,25,27)
InChIKeyONDMWGLQRHSZQF-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.61
Rot. Bonds6

About N-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide

N-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide (PubChem CID 3595758) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
PubChem CID3595758
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC NameN-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
SMILESO=C(COc1ncnc2sc3c(c12)CCCC3)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H24N4O5S2/c27-19(13-31-21-20-17-6-1-2-7-18(17)32-22(20)24-14-23-21)25-15-4-3-5-16(12-15)33(28,29)26-8-10-30-11-9-26/h3-5,12,14H,1-2,6-11,13H2,(H,25,27)
InChIKeyONDMWGLQRHSZQF-UHFFFAOYSA-N
XLogP2.61
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2365209
N-(3-morpholin-4-ylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide
CID 17070441
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 3569637
2-(4-tert-butylphenoxy)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 17070440
2-[4-(cyanomethyl)phenoxy]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 55313139
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylbenzoate
CID 4853968
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 55315274
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 55314726
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854118
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 4854297
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605012
N-(3-morpholin-4-ylsulfonylphenyl)-3-pyridin-3-ylpropanamide
CID 9204402

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide?
The IUPAC name of N-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide (CID 3595758) is N-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide.
What is the SMILES notation for N-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide?
The canonical SMILES for N-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide is O=C(COc1ncnc2sc3c(c12)CCCC3)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide?
The InChIKey is ONDMWGLQRHSZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c27-19(13-31-21-20-17-6-1-2-7-18(17)32-22(20)24-14-23-21)25-15-4-3-5-16(12-15)33(28,29)26-8-10-30-11-9-26/h3-5,12,14H,1-2,6-11,13H2,(H,25,27).
What are the key properties of N-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide?
N-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide has a molecular weight of 488.59 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide is sourced from PubChem (CID 3595758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).