N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C26H30N4O5S — CID 99735210

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 99735210) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 99735210
• Molecular Formula: C26H30N4O5S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.19
• IUPAC Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NC[C@H]2COc3ccccc3O2)sc2ncn(CC(=O)N3C[C@H](C)C[C@H](C)C3)c(=O)c12
• InChI: InChI=1S/C26H30N4O5S/c1-15-8-16(2)11-29(10-15)21(31)12-30-14-28-25-22(26(30)33)17(3)23(36-25)24(32)27-9-18-13-34-19-6-4-5-7-20(19)35-18/h4-7,14-16,18H,8-13H2,1-3H3,(H,27,32)/t15-,16+,18-/m0/s1
• InChIKey: ZQLHIQLIHGEMDA-JZXOWHBKSA-N
• XLogP: 2.84
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 99735210) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NC[C@H]2COc3ccccc3O2)sc2ncn(CC(=O)N3C[C@H](C)C[C@H](C)C3)c(=O)c12.

What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is ZQLHIQLIHGEMDA-JZXOWHBKSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-15-8-16(2)11-29(10-15)21(31)12-30-14-28-25-22(26(30)33)17(3)23(36-25)24(32)27-9-18-13-34-19-6-4-5-7-20(19)35-18/h4-7,14-16,18H,8-13H2,1-3H3,(H,27,32)/t15-,16+,18-/m0/s1.

What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 99735210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).