N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide

C26H29ClN4O4S — CID 46246561

About N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide

N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (PubChem CID 46246561) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
• PubChem CID: 46246561
• Molecular Formula: C26H29ClN4O4S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.16
• IUPAC Name: N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide
• SMILES: O=C(CCn1c(=O)c2sccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NCc1ccccc1Cl
• InChI: InChI=1S/C26H29ClN4O4S/c27-20-9-5-4-8-19(20)16-29-22(32)11-14-30-25(34)24-21(12-15-36-24)31(26(30)35)17-23(33)28-13-10-18-6-2-1-3-7-18/h4-6,8-9,12,15H,1-3,7,10-11,13-14,16-17H2,(H,28,33)(H,29,32)
• InChIKey: BUZDUZLFASYDEF-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide (CID 46246561) is N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is O=C(CCn1c(=O)c2sccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NCc1ccccc1Cl.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?

The InChIKey is BUZDUZLFASYDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c27-20-9-5-4-8-19(20)16-29-22(32)11-14-30-25(34)24-21(12-15-36-24)31(26(30)35)17-23(33)28-13-10-18-6-2-1-3-7-18/h4-6,8-9,12,15H,1-3,7,10-11,13-14,16-17H2,(H,28,33)(H,29,32).

What are the key properties of N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide?

N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide has a molecular weight of 529.06 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-3-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 46246561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).