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

C27H29ClN4O2S — CID 54757209

IUPACN-(3-aminopropyl)-N-[1-[3-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccc(Cl)cc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H29ClN4O2S/c1-3-23(31(15-4-14-29)26(33)20-9-5-18(2)6-10-20)25-30-22-13-16-35-24(22)27(34)32(25)17-19-7-11-21(28)12-8-19/h5-13,16,23H,3-4,14-15,17,29H2,1-2H3
InChIKeyNGLKSVAOSNSXCK-UHFFFAOYSA-N
MW509.08 g/mol
LogP5.41
Rot. Bonds9

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

N-(3-aminopropyl)-N-[1-[3-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide (PubChem CID 54757209) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-[3-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-[3-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide
PubChem CID54757209
Molecular FormulaC27H29ClN4O2S
Molecular Weight509.08 g/mol
Exact Mass508.17
IUPAC NameN-(3-aminopropyl)-N-[1-[3-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccc(Cl)cc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H29ClN4O2S/c1-3-23(31(15-4-14-29)26(33)20-9-5-18(2)6-10-20)25-30-22-13-16-35-24(22)27(34)32(25)17-19-7-11-21(28)12-8-19/h5-13,16,23H,3-4,14-15,17,29H2,1-2H3
InChIKeyNGLKSVAOSNSXCK-UHFFFAOYSA-N
XLogP5.41
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.08
LogP ≤ 55.41
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-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-[3-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide (CID 54757209) is N-(3-aminopropyl)-N-[1-[3-[(4-chlorophenyl)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-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-[3-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide is CCC(c1nc2ccsc2c(=O)n1Cc1ccc(Cl)cc1)N(CCCN)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-[3-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide?
The InChIKey is NGLKSVAOSNSXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2S/c1-3-23(31(15-4-14-29)26(33)20-9-5-18(2)6-10-20)25-30-22-13-16-35-24(22)27(34)32(25)17-19-7-11-21(28)12-8-19/h5-13,16,23H,3-4,14-15,17,29H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[1-[3-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-[3-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide has a molecular weight of 509.08 g/mol, XLogP of 5.41, 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-[(4-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]propyl]-4-methylbenzamide is sourced from PubChem (CID 54757209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).