N-[3-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

About N-[3-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-[3-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 5322560) has the molecular formula C27H37N5O4S2 and a molecular weight of 559.76 g/mol. Its IUPAC name is N-[3-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound Name	N-[3-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID	5322560
Molecular Formula	C27H37N5O4S2
Molecular Weight	559.76 g/mol
Exact Mass	559.23
IUPAC Name	N-[3-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILES	CCN(CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O)c1cccc(C)c1
InChI	InChI=1S/C27H37N5O4S2/c1-5-30(22-9-6-8-20(3)16-22)13-7-12-28-23(33)17-31-18-29-26-24(27(31)34)25(21(4)37-26)38(35,36)32-14-10-19(2)11-15-32/h6,8-9,16,18-19H,5,7,10-15,17H2,1-4H3,(H,28,33)
InChIKey	VUUYIBNYIJTQPS-UHFFFAOYSA-N
XLogP	3.53
TPSA	104.61 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.76
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 5322560) is N-[3-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

What is the SMILES notation for N-[3-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The canonical SMILES for N-[3-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is CCN(CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O)c1cccc(C)c1.

What is the InChIKey of N-[3-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The InChIKey is VUUYIBNYIJTQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4S2/c1-5-30(22-9-6-8-20(3)16-22)13-7-12-28-23(33)17-31-18-29-26-24(27(31)34)25(21(4)37-26)38(35,36)32-14-10-19(2)11-15-32/h6,8-9,16,18-19H,5,7,10-15,17H2,1-4H3,(H,28,33).

What are the key properties of N-[3-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

N-[3-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 559.76 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(N-ethyl-3-methylanilino)propyl]-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 5322560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).