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

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

N-[2-(ethylamino)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 119507317) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

Molecular Properties

Compound Name	N-[2-(ethylamino)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
PubChem CID	119507317
Molecular Formula	C18H26N4O2S
Molecular Weight	362.50 g/mol
Exact Mass	362.18
IUPAC Name	N-[2-(ethylamino)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILES	CCNCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3
InChI	InChI=1S/C18H26N4O2S/c1-3-19-8-9-20-15(23)7-6-14-21-17(24)16-12-5-4-11(2)10-13(12)25-18(16)22-14/h11,19H,3-10H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKey	HDQYFTRHLXGETA-UHFFFAOYSA-N
XLogP	1.77
TPSA	86.88 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.50
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[2-(ethylamino)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 119507317) is N-[2-(ethylamino)ethyl]-3-(7-methyl-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-(ethylamino)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?

The canonical SMILES for N-[2-(ethylamino)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is CCNCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3.

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

The InChIKey is HDQYFTRHLXGETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-3-19-8-9-20-15(23)7-6-14-21-17(24)16-12-5-4-11(2)10-13(12)25-18(16)22-14/h11,19H,3-10H2,1-2H3,(H,20,23)(H,21,22,24).

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

N-[2-(ethylamino)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide has a molecular weight of 362.50 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(ethylamino)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 119507317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).