N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C45H47N9O5S2 — CID 157455123

About N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 157455123) has the molecular formula C45H47N9O5S2 and a molecular weight of 858.06 g/mol. Its IUPAC name is N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 157455123
• Molecular Formula: C45H47N9O5S2
• Molecular Weight: 858.06 g/mol
• Exact Mass: 857.31
• IUPAC Name: N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: CCN(C(=O)C1CCc2c(sc3ncnc(Nc4cc5c(cc4OC)CN=C5)c23)C1)C(C)C.COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)O)C4)C=NC2
• InChI: InChI=1S/C25H29N5O2S.C20H18N4O3S/c1-5-30(14(2)3)25(31)15-6-7-18-21(10-15)33-24-22(18)23(27-13-28-24)29-19-8-16-11-26-12-17(16)9-20(19)32-4;1-27-15-5-12-8-21-7-11(12)4-14(15)24-18-17-13-3-2-10(20(25)26)6-16(13)28-19(17)23-9-22-18/h8-9,11,13-15H,5-7,10,12H2,1-4H3,(H,27,28,29);4-5,7,9-10H,2-3,6,8H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: BTGLQGFFICASAW-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 176.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.06
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The IUPAC name of N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 157455123) is N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is CCN(C(=O)C1CCc2c(sc3ncnc(Nc4cc5c(cc4OC)CN=C5)c23)C1)C(C)C.COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)O)C4)C=NC2.

What is the InChIKey of N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The InChIKey is BTGLQGFFICASAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S.C20H18N4O3S/c1-5-30(14(2)3)25(31)15-6-7-18-21(10-15)33-24-22(18)23(27-13-28-24)29-19-8-16-11-26-12-17(16)9-20(19)32-4;1-27-15-5-12-8-21-7-11(12)4-14(15)24-18-17-13-3-2-10(20(25)26)6-16(13)28-19(17)23-9-22-18/h8-9,11,13-15H,5-7,10,12H2,1-4H3,(H,27,28,29);4-5,7,9-10H,2-3,6,8H2,1H3,(H,25,26)(H,22,23,24).

What are the key properties of N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 858.06 g/mol, XLogP of 8.30, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 157455123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).