N-(3-aminopropyl)-4-methyl-N-[1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]benzamide

C28H32N4O2S — CID 54757210

IUPACN-(3-aminopropyl)-4-methyl-N-[1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]benzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccc(C)cc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32N4O2S/c1-4-24(31(16-5-15-29)27(33)22-12-8-20(3)9-13-22)26-30-23-14-17-35-25(23)28(34)32(26)18-21-10-6-19(2)7-11-21/h6-14,17,24H,4-5,15-16,18,29H2,1-3H3
InChIKeyMOFRSXASEHGMKB-UHFFFAOYSA-N
MW488.66 g/mol
LogP5.07
Rot. Bonds9

About N-(3-aminopropyl)-4-methyl-N-[1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]benzamide

N-(3-aminopropyl)-4-methyl-N-[1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]benzamide (PubChem CID 54757210) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-methyl-N-[1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-methyl-N-[1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]benzamide
PubChem CID54757210
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC NameN-(3-aminopropyl)-4-methyl-N-[1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]benzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccc(C)cc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32N4O2S/c1-4-24(31(16-5-15-29)27(33)22-12-8-20(3)9-13-22)26-30-23-14-17-35-25(23)28(34)32(26)18-21-10-6-19(2)7-11-21/h6-14,17,24H,4-5,15-16,18,29H2,1-3H3
InChIKeyMOFRSXASEHGMKB-UHFFFAOYSA-N
XLogP5.07
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-methyl-N-[1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]benzamide?
The IUPAC name of N-(3-aminopropyl)-4-methyl-N-[1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]benzamide (CID 54757210) is N-(3-aminopropyl)-4-methyl-N-[1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]benzamide.
What is the SMILES notation for N-(3-aminopropyl)-4-methyl-N-[1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]benzamide?
The canonical SMILES for N-(3-aminopropyl)-4-methyl-N-[1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]benzamide is CCC(c1nc2ccsc2c(=O)n1Cc1ccc(C)cc1)N(CCCN)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-aminopropyl)-4-methyl-N-[1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]benzamide?
The InChIKey is MOFRSXASEHGMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-4-24(31(16-5-15-29)27(33)22-12-8-20(3)9-13-22)26-30-23-14-17-35-25(23)28(34)32(26)18-21-10-6-19(2)7-11-21/h6-14,17,24H,4-5,15-16,18,29H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-4-methyl-N-[1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]benzamide?
N-(3-aminopropyl)-4-methyl-N-[1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]benzamide has a molecular weight of 488.66 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-methyl-N-[1-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]benzamide is sourced from PubChem (CID 54757210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).