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

C24H26N6O2S2 — CID 90014629

IUPAC6-[[7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCN(C)C1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C1
InChIInChI=1S/C24H26N6O2S2/c1-29(2)15-7-8-30(11-15)23(31)13-3-5-16-18(9-13)33-22-20(16)21(25-12-26-22)27-14-4-6-17-19(10-14)34-24(32)28-17/h4,6,10,12-13,15H,3,5,7-9,11H2,1-2H3,(H,28,32)(H,25,26,27)
InChIKeyATPYWBVXICTTQM-UHFFFAOYSA-N
MW494.65 g/mol
LogP3.61
Rot. Bonds4

About 6-[[7-[3-(dimethylamino)pyrrolidine-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-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 90014629) has the molecular formula C24H26N6O2S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is 6-[[7-[3-(dimethylamino)pyrrolidine-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-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
PubChem CID90014629
Molecular FormulaC24H26N6O2S2
Molecular Weight494.65 g/mol
Exact Mass494.16
IUPAC Name6-[[7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCN(C)C1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C1
InChIInChI=1S/C24H26N6O2S2/c1-29(2)15-7-8-30(11-15)23(31)13-3-5-16-18(9-13)33-22-20(16)21(25-12-26-22)27-14-4-6-17-19(10-14)34-24(32)28-17/h4,6,10,12-13,15H,3,5,7-9,11H2,1-2H3,(H,28,32)(H,25,26,27)
InChIKeyATPYWBVXICTTQM-UHFFFAOYSA-N
XLogP3.61
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[7-[3-(dimethylamino)pyrrolidine-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-(dimethylamino)pyrrolidine-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-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (CID 90014629) is 6-[[7-[3-(dimethylamino)pyrrolidine-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-(dimethylamino)pyrrolidine-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-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is CN(C)C1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5ccc6[nH]c(=O)sc6c5)c34)C2)C1.
What is the InChIKey of 6-[[7-[3-(dimethylamino)pyrrolidine-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 ATPYWBVXICTTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S2/c1-29(2)15-7-8-30(11-15)23(31)13-3-5-16-18(9-13)33-22-20(16)21(25-12-26-22)27-14-4-6-17-19(10-14)34-24(32)28-17/h4,6,10,12-13,15H,3,5,7-9,11H2,1-2H3,(H,28,32)(H,25,26,27).
What are the key properties of 6-[[7-[3-(dimethylamino)pyrrolidine-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-(dimethylamino)pyrrolidine-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 494.65 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[3-(dimethylamino)pyrrolidine-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 90014629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).