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

C28H32N4O3S — CID 54757211

IUPACN-(3-aminopropyl)-N-[1-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32N4O3S/c1-4-24(31(16-5-15-29)27(33)21-10-6-19(2)7-11-21)26-30-23-14-17-36-25(23)28(34)32(26)18-20-8-12-22(35-3)13-9-20/h6-14,17,24H,4-5,15-16,18,29H2,1-3H3
InChIKeyGNDFIBDHVNBRDL-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.77
Rot. Bonds10

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

N-(3-aminopropyl)-N-[1-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide (PubChem CID 54757211) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide
PubChem CID54757211
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC NameN-(3-aminopropyl)-N-[1-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32N4O3S/c1-4-24(31(16-5-15-29)27(33)21-10-6-19(2)7-11-21)26-30-23-14-17-36-25(23)28(34)32(26)18-20-8-12-22(35-3)13-9-20/h6-14,17,24H,4-5,15-16,18,29H2,1-3H3
InChIKeyGNDFIBDHVNBRDL-UHFFFAOYSA-N
XLogP4.77
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide (CID 54757211) is N-(3-aminopropyl)-N-[1-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide is CCC(c1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1)N(CCCN)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide?
The InChIKey is GNDFIBDHVNBRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-4-24(31(16-5-15-29)27(33)21-10-6-19(2)7-11-21)26-30-23-14-17-36-25(23)28(34)32(26)18-20-8-12-22(35-3)13-9-20/h6-14,17,24H,4-5,15-16,18,29H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide has a molecular weight of 504.66 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide is sourced from PubChem (CID 54757211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).