6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

C22H21N5O3S2 — CID 90014847

IUPAC6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESO=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC(O)C1
InChIInChI=1S/C22H21N5O3S2/c28-13-5-6-27(9-13)21(29)11-1-3-14-16(7-11)31-20-18(14)19(23-10-24-20)25-12-2-4-15-17(8-12)32-22(30)26-15/h2,4,8,10-11,13,28H,1,3,5-7,9H2,(H,26,30)(H,23,24,25)
InChIKeyLQIBJJFNGPQCHH-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.04
Rot. Bonds3

About 6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 90014847) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
PubChem CID90014847
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC Name6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESO=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC(O)C1
InChIInChI=1S/C22H21N5O3S2/c28-13-5-6-27(9-13)21(29)11-1-3-14-16(7-11)31-20-18(14)19(23-10-24-20)25-12-2-4-15-17(8-12)32-22(30)26-15/h2,4,8,10-11,13,28H,1,3,5-7,9H2,(H,26,30)(H,23,24,25)
InChIKeyLQIBJJFNGPQCHH-UHFFFAOYSA-N
XLogP3.04
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (CID 90014847) is 6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is O=C(C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC(O)C1.
What is the InChIKey of 6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The InChIKey is LQIBJJFNGPQCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c28-13-5-6-27(9-13)21(29)11-1-3-14-16(7-11)31-20-18(14)19(23-10-24-20)25-12-2-4-15-17(8-12)32-22(30)26-15/h2,4,8,10-11,13,28H,1,3,5-7,9H2,(H,26,30)(H,23,24,25).
What are the key properties of 6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one has a molecular weight of 467.58 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-(3-hydroxypyrrolidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 90014847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).