2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

C28H35N5O3S2 — CID 98102207

About 2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 98102207) has the molecular formula C28H35N5O3S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is 2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
• PubChem CID: 98102207
• Molecular Formula: C28H35N5O3S2
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.22
• IUPAC Name: 2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
• SMILES: CCc1nc(N2CCN(C(=O)CSCC(=O)Nc3ccc(OC)cc3)CC2)c2c3c(sc2n1)C[C@H](C)CC3
• InChI: InChI=1S/C28H35N5O3S2/c1-4-23-30-27(26-21-10-5-18(2)15-22(21)38-28(26)31-23)33-13-11-32(12-14-33)25(35)17-37-16-24(34)29-19-6-8-20(36-3)9-7-19/h6-9,18H,4-5,10-17H2,1-3H3,(H,29,34)/t18-/m1/s1
• InChIKey: PMLLNZNHOQXFEP-GOSISDBHSA-N
• XLogP: 4.41
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 98102207) is 2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is CCc1nc(N2CCN(C(=O)CSCC(=O)Nc3ccc(OC)cc3)CC2)c2c3c(sc2n1)C[C@H](C)CC3.

What is the InChIKey of 2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?

The InChIKey is PMLLNZNHOQXFEP-GOSISDBHSA-N. The full InChI is InChI=1S/C28H35N5O3S2/c1-4-23-30-27(26-21-10-5-18(2)15-22(21)38-28(26)31-23)33-13-11-32(12-14-33)25(35)17-37-16-24(34)29-19-6-8-20(36-3)9-7-19/h6-9,18H,4-5,10-17H2,1-3H3,(H,29,34)/t18-/m1/s1.

What are the key properties of 2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?

2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 553.75 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(7R)-2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 98102207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).