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

C26H27ClN4O2S — CID 54757839

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2-chlorobenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1Cl
InChIInChI=1S/C26H27ClN4O2S/c1-2-22(30(15-8-14-28)25(32)19-11-6-7-12-20(19)27)24-29-21-13-16-34-23(21)26(33)31(24)17-18-9-4-3-5-10-18/h3-7,9-13,16,22H,2,8,14-15,17,28H2,1H3
InChIKeyMNCJEKSLCCGGDQ-UHFFFAOYSA-N
MW495.05 g/mol
LogP5.10
Rot. Bonds9

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

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2-chlorobenzamide (PubChem CID 54757839) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2-chlorobenzamide
PubChem CID54757839
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2-chlorobenzamide
SMILESCCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1Cl
InChIInChI=1S/C26H27ClN4O2S/c1-2-22(30(15-8-14-28)25(32)19-11-6-7-12-20(19)27)24-29-21-13-16-34-23(21)26(33)31(24)17-18-9-4-3-5-10-18/h3-7,9-13,16,22H,2,8,14-15,17,28H2,1H3
InChIKeyMNCJEKSLCCGGDQ-UHFFFAOYSA-N
XLogP5.10
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 55.10
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-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2-chlorobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2-chlorobenzamide (CID 54757839) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2-chlorobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2-chlorobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2-chlorobenzamide is CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1Cl.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2-chlorobenzamide?
The InChIKey is MNCJEKSLCCGGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-2-22(30(15-8-14-28)25(32)19-11-6-7-12-20(19)27)24-29-21-13-16-34-23(21)26(33)31(24)17-18-9-4-3-5-10-18/h3-7,9-13,16,22H,2,8,14-15,17,28H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2-chlorobenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2-chlorobenzamide has a molecular weight of 495.05 g/mol, XLogP of 5.10, 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-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-2-chlorobenzamide is sourced from PubChem (CID 54757839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).