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

C24H30N4O2S — CID 54757212

IUPACN-(3-aminopropyl)-N-[1-[3-(cyclopropylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1CC1CC1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C24H30N4O2S/c1-3-20(27(13-4-12-25)23(29)18-9-5-16(2)6-10-18)22-26-19-11-14-31-21(19)24(30)28(22)15-17-7-8-17/h5-6,9-11,14,17,20H,3-4,7-8,12-13,15,25H2,1-2H3
InChIKeyAHMZTBVDDWWCJE-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.12
Rot. Bonds9

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

N-(3-aminopropyl)-N-[1-[3-(cyclopropylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide (PubChem CID 54757212) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-[3-(cyclopropylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-[3-(cyclopropylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide
PubChem CID54757212
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC NameN-(3-aminopropyl)-N-[1-[3-(cyclopropylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1CC1CC1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C24H30N4O2S/c1-3-20(27(13-4-12-25)23(29)18-9-5-16(2)6-10-18)22-26-19-11-14-31-21(19)24(30)28(22)15-17-7-8-17/h5-6,9-11,14,17,20H,3-4,7-8,12-13,15,25H2,1-2H3
InChIKeyAHMZTBVDDWWCJE-UHFFFAOYSA-N
XLogP4.12
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-[3-(cyclopropylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-[3-(cyclopropylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide (CID 54757212) is N-(3-aminopropyl)-N-[1-[3-(cyclopropylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-[3-(cyclopropylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-[3-(cyclopropylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide is CCC(c1nc2ccsc2c(=O)n1CC1CC1)N(CCCN)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-[3-(cyclopropylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide?
The InChIKey is AHMZTBVDDWWCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-3-20(27(13-4-12-25)23(29)18-9-5-16(2)6-10-18)22-26-19-11-14-31-21(19)24(30)28(22)15-17-7-8-17/h5-6,9-11,14,17,20H,3-4,7-8,12-13,15,25H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[1-[3-(cyclopropylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-[3-(cyclopropylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide has a molecular weight of 438.60 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-[3-(cyclopropylmethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide is sourced from PubChem (CID 54757212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).