N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide

C21H26N4O3S — CID 43005069

About N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide

N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 43005069) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
• PubChem CID: 43005069
• Molecular Formula: C21H26N4O3S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.17
• IUPAC Name: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
• SMILES: CN(C)C(CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccco1
• InChI: InChI=1S/C21H26N4O3S/c1-25(2)14(15-7-5-11-28-15)12-22-18(26)10-9-17-23-20(27)19-13-6-3-4-8-16(13)29-21(19)24-17/h5,7,11,14H,3-4,6,8-10,12H2,1-2H3,(H,22,26)(H,23,24,27)
• InChIKey: RQQBNIXNYYTOTL-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 91.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?

The IUPAC name of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 43005069) is N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

What is the SMILES notation for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?

The canonical SMILES for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is CN(C)C(CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccco1.

What is the InChIKey of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?

The InChIKey is RQQBNIXNYYTOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-25(2)14(15-7-5-11-28-15)12-22-18(26)10-9-17-23-20(27)19-13-6-3-4-8-16(13)29-21(19)24-17/h5,7,11,14H,3-4,6,8-10,12H2,1-2H3,(H,22,26)(H,23,24,27).

What are the key properties of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?

N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide has a molecular weight of 414.53 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 43005069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).