[(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methanone

C27H34ClN7OS2 — CID 118554256

About [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methanone

[(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methanone (PubChem CID 118554256) has the molecular formula C27H34ClN7OS2 and a molecular weight of 572.20 g/mol. Its IUPAC name is [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methanone
• PubChem CID: 118554256
• Molecular Formula: C27H34ClN7OS2
• Molecular Weight: 572.20 g/mol
• Exact Mass: 571.20
• IUPAC Name: [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methanone
• SMILES: CN(C)CCN(C)C1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6s[nH]c6cc5Cl)c34)C2)CC1
• InChI: InChI=1S/C27H34ClN7OS2/c1-33(2)10-11-34(3)17-6-8-35(9-7-17)27(36)16-4-5-18-22(12-16)37-26-24(18)25(29-15-30-26)31-20-14-23-21(32-38-23)13-19(20)28/h13-17,32H,4-12H2,1-3H3,(H,29,30,31)/t16-/m0/s1
• InChIKey: DRHCVZYBHBPBRG-INIZCTEOSA-N
• XLogP: 5.22
• TPSA: 80.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.20
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methanone (CID 118554256) is [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methanone.

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

The canonical SMILES for [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methanone is CN(C)CCN(C)C1CCN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6s[nH]c6cc5Cl)c34)C2)CC1.

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

The InChIKey is DRHCVZYBHBPBRG-INIZCTEOSA-N. The full InChI is InChI=1S/C27H34ClN7OS2/c1-33(2)10-11-34(3)17-6-8-35(9-7-17)27(36)16-4-5-18-22(12-16)37-26-24(18)25(29-15-30-26)31-20-14-23-21(32-38-23)13-19(20)28/h13-17,32H,4-12H2,1-3H3,(H,29,30,31)/t16-/m0/s1.

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

[(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methanone has a molecular weight of 572.20 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]methanone is sourced from PubChem (CID 118554256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).