[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(7S)-4-[(3-methoxy-8-methyl-7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C25H30N6O2S2 — CID 118554375

About [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(7S)-4-[(3-methoxy-8-methyl-7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(7S)-4-[(3-methoxy-8-methyl-7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 118554375) has the molecular formula C25H30N6O2S2 and a molecular weight of 510.69 g/mol. Its IUPAC name is [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(7S)-4-[(3-methoxy-8-methyl-7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(7S)-4-[(3-methoxy-8-methyl-7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• PubChem CID: 118554375
• Molecular Formula: C25H30N6O2S2
• Molecular Weight: 510.69 g/mol
• Exact Mass: 510.19
• IUPAC Name: [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(7S)-4-[(3-methoxy-8-methyl-7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• SMILES: COc1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N1CC[C@@H](N(C)C)C1)C4)sn2C
• InChI: InChI=1S/C25H30N6O2S2/c1-29(2)15-7-8-31(12-15)25(32)14-5-6-16-20(9-14)34-24-22(16)23(26-13-27-24)28-17-10-21-18(30(3)35-21)11-19(17)33-4/h10-11,13-15H,5-9,12H2,1-4H3,(H,26,27,28)/t14-,15+/m0/s1
• InChIKey: GPBURISMTBOBIA-LSDHHAIUSA-N
• XLogP: 4.26
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.69
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(7S)-4-[(3-methoxy-8-methyl-7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The IUPAC name of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(7S)-4-[(3-methoxy-8-methyl-7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 118554375) is [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(7S)-4-[(3-methoxy-8-methyl-7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

What is the SMILES notation for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(7S)-4-[(3-methoxy-8-methyl-7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The canonical SMILES for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(7S)-4-[(3-methoxy-8-methyl-7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is COc1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N1CC[C@@H](N(C)C)C1)C4)sn2C.

What is the InChIKey of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(7S)-4-[(3-methoxy-8-methyl-7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The InChIKey is GPBURISMTBOBIA-LSDHHAIUSA-N. The full InChI is InChI=1S/C25H30N6O2S2/c1-29(2)15-7-8-31(12-15)25(32)14-5-6-16-20(9-14)34-24-22(16)23(26-13-27-24)28-17-10-21-18(30(3)35-21)11-19(17)33-4/h10-11,13-15H,5-9,12H2,1-4H3,(H,26,27,28)/t14-,15+/m0/s1.

What are the key properties of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(7S)-4-[(3-methoxy-8-methyl-7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(7S)-4-[(3-methoxy-8-methyl-7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 510.69 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(7S)-4-[(3-methoxy-8-methyl-7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 118554375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).