4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide

C23H25N5OS — CID 42927911

About 4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide

4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide (PubChem CID 42927911) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide
• PubChem CID: 42927911
• Molecular Formula: C23H25N5OS
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.18
• IUPAC Name: 4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide
• SMILES: NC(=O)C1CN(c2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)CCN1
• InChI: InChI=1S/C23H25N5OS/c24-21(29)17-14-28(13-12-25-17)22-20-16-8-4-5-9-18(16)30-23(20)27-19(26-22)11-10-15-6-2-1-3-7-15/h1-3,6-7,10-11,17,25H,4-5,8-9,12-14H2,(H2,24,29)/b11-10+
• InChIKey: KVSCXPXXZPZVCV-ZHACJKMWSA-N
• XLogP: 3.00
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide?

The IUPAC name of 4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide (CID 42927911) is 4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide.

What is the SMILES notation for 4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide?

The canonical SMILES for 4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide is NC(=O)C1CN(c2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)CCN1.

What is the InChIKey of 4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide?

The InChIKey is KVSCXPXXZPZVCV-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H25N5OS/c24-21(29)17-14-28(13-12-25-17)22-20-16-8-4-5-9-18(16)30-23(20)27-19(26-22)11-10-15-6-2-1-3-7-15/h1-3,6-7,10-11,17,25H,4-5,8-9,12-14H2,(H2,24,29)/b11-10+.

What are the key properties of 4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide?

4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide is sourced from PubChem (CID 42927911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).