N,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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

C44H45N9O7S2 — CID 158791091

About N,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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 158791091) has the molecular formula C44H45N9O7S2 and a molecular weight of 876.03 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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: 158791091
• Molecular Formula: C44H45N9O7S2
• Molecular Weight: 876.03 g/mol
• Exact Mass: 875.29
• IUPAC Name: N,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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: COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(CCO)CCO)C4)C=NC2.COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)O)C4)C=NC2
• InChI: InChI=1S/C24H27N5O4S.C20H18N4O3S/c1-33-19-9-16-12-25-11-15(16)8-18(19)28-22-21-17-3-2-14(24(32)29(4-6-30)5-7-31)10-20(17)34-23(21)27-13-26-22;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/h8-9,11,13-14,30-31H,2-7,10,12H2,1H3,(H,26,27,28);4-5,7,9-10H,2-3,6,8H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: ISHBRSQEQJMLDA-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 216.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.03
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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 158791091) is N,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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 COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(CCO)CCO)C4)C=NC2.COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)O)C4)C=NC2.

What is the InChIKey of N,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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 ISHBRSQEQJMLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S.C20H18N4O3S/c1-33-19-9-16-12-25-11-15(16)8-18(19)28-22-21-17-3-2-14(24(32)29(4-6-30)5-7-31)10-20(17)34-23(21)27-13-26-22;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/h8-9,11,13-14,30-31H,2-7,10,12H2,1H3,(H,26,27,28);4-5,7,9-10H,2-3,6,8H2,1H3,(H,25,26)(H,22,23,24).

What are the key properties of N,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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 876.03 g/mol, XLogP of 5.86, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(2-hydroxyethyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-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 158791091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).