tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate

C28H35N7O4S — CID 140746008

About tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate

tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate (PubChem CID 140746008) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate
• PubChem CID: 140746008
• Molecular Formula: C28H35N7O4S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.25
• IUPAC Name: tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate
• SMILES: CCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CCNC(=O)OC(C)(C)C)C3
• InChI: InChI=1S/C28H35N7O4S/c1-6-38-21-13-19-17(14-32-34-19)11-20(21)33-24-23-18-8-7-16(12-22(18)40-25(23)31-15-30-24)26(36)35(5)10-9-29-27(37)39-28(2,3)4/h11,13-16H,6-10,12H2,1-5H3,(H,29,37)(H,32,34)(H,30,31,33)/t16-/m0/s1
• InChIKey: KBAVWWKLYXVLOQ-INIZCTEOSA-N
• XLogP: 4.80
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate (CID 140746008) is tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate is CCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CCNC(=O)OC(C)(C)C)C3.

What is the InChIKey of tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate?

The InChIKey is KBAVWWKLYXVLOQ-INIZCTEOSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-6-38-21-13-19-17(14-32-34-19)11-20(21)33-24-23-18-8-7-16(12-22(18)40-25(23)31-15-30-24)26(36)35(5)10-9-29-27(37)39-28(2,3)4/h11,13-16H,6-10,12H2,1-5H3,(H,29,37)(H,32,34)(H,30,31,33)/t16-/m0/s1.

What are the key properties of tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate?

tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate has a molecular weight of 565.70 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate is sourced from PubChem (CID 140746008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).