(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C23H26N6O3S2 — CID 118541495

IUPAC(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOC[C@H](C)N(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5snnc5cc4OC)c23)C1
InChIInChI=1S/C23H26N6O3S2/c1-12(10-31-3)29(2)23(30)13-5-6-14-18(7-13)33-22-20(14)21(24-11-25-22)26-15-9-19-16(27-28-34-19)8-17(15)32-4/h8-9,11-13H,5-7,10H2,1-4H3,(H,24,25,26)/t12-,13-/m0/s1
InChIKeyYHNXJNXKPNRBOX-STQMWFEESA-N
MW498.63 g/mol
LogP4.05
Rot. Bonds7

About (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 118541495) has the molecular formula C23H26N6O3S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID118541495
Molecular FormulaC23H26N6O3S2
Molecular Weight498.63 g/mol
Exact Mass498.15
IUPAC Name(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOC[C@H](C)N(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5snnc5cc4OC)c23)C1
InChIInChI=1S/C23H26N6O3S2/c1-12(10-31-3)29(2)23(30)13-5-6-14-18(7-13)33-22-20(14)21(24-11-25-22)26-15-9-19-16(27-28-34-19)8-17(15)32-4/h8-9,11-13H,5-7,10H2,1-4H3,(H,24,25,26)/t12-,13-/m0/s1
InChIKeyYHNXJNXKPNRBOX-STQMWFEESA-N
XLogP4.05
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158155309
(7S)-N-[2-(dimethylamino)-2-oxoethyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118541487
N,N-bis[3-(dimethylamino)propyl]-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 140796877
(7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 157228323
(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 130227923
(3,3-difluoroazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118554263
(7S)-N-(2-hydroxy-2-methylpropyl)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118554386
(7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-2-methoxypropyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118541538
4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123715453
(3-hydroxy-3-methylazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 161449109
(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 158582276
(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414391

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 118541495) is (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COC[C@H](C)N(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5snnc5cc4OC)c23)C1.
What is the InChIKey of (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is YHNXJNXKPNRBOX-STQMWFEESA-N. The full InChI is InChI=1S/C23H26N6O3S2/c1-12(10-31-3)29(2)23(30)13-5-6-14-18(7-13)33-22-20(14)21(24-11-25-22)26-15-9-19-16(27-28-34-19)8-17(15)32-4/h8-9,11-13H,5-7,10H2,1-4H3,(H,24,25,26)/t12-,13-/m0/s1.
What are the key properties of (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118541495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).