N-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C25H25N3O3S2 — CID 55525874

IUPACN-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESCOCCCNC(=O)C(C)Sc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H25N3O3S2/c1-17(22(29)26-14-9-15-31-2)32-25-27-23-20(16-21(33-23)18-10-5-3-6-11-18)24(30)28(25)19-12-7-4-8-13-19/h3-8,10-13,16-17H,9,14-15H2,1-2H3,(H,26,29)
InChIKeyBKVQKUUHCMIHGU-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.75
Rot. Bonds9

About N-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

N-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 55525874) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
PubChem CID55525874
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC NameN-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESCOCCCNC(=O)C(C)Sc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H25N3O3S2/c1-17(22(29)26-14-9-15-31-2)32-25-27-23-20(16-21(33-23)18-10-5-3-6-11-18)24(30)28(25)19-12-7-4-8-13-19/h3-8,10-13,16-17H,9,14-15H2,1-2H3,(H,26,29)
InChIKeyBKVQKUUHCMIHGU-UHFFFAOYSA-N
XLogP4.75
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-Oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide
CID 1150683
N-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl)propanamide
CID 135478170
N-methyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 2102984
2-[[2-(3-Methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 5239489
2-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 6460856
2-[(3,6-dimethyl-4-oxo-2-thieno[2,3-d]pyrimidinyl)thio]-N-(4-methylphenyl)acetamide
CID 6491564
2-(4-Oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 16279645
2-(ethylsulfanyl)-3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1118016
N-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2134800
2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 2876582
2-[(2-Fluorobenzyl)sulfanyl]-3-(3-methoxypropyl)[1]benzothieno[3,2-D]pyrimidin-4(3H)-one
CID 3505511
2-{[3-(3-Isopropoxypropyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-D]pyrimidin-2-YL]sulfanyl}acetamide
CID 3516387

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 55525874) is N-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is COCCCNC(=O)C(C)Sc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of N-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is BKVQKUUHCMIHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-17(22(29)26-14-9-15-31-2)32-25-27-23-20(16-21(33-23)18-10-5-3-6-11-18)24(30)28(25)19-12-7-4-8-13-19/h3-8,10-13,16-17H,9,14-15H2,1-2H3,(H,26,29).
What are the key properties of N-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
N-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 479.63 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 55525874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).