N-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

C21H23N5O3S — CID 154555042

IUPACN-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCc1csc2nc(C(=O)NCc3cccc(OCCC/N=C/C=CN)c3)[nH]c(=O)c12
InChIInChI=1S/C21H23N5O3S/c1-14-13-30-21-17(14)19(27)25-18(26-21)20(28)24-12-15-5-2-6-16(11-15)29-10-4-9-23-8-3-7-22/h2-3,5-8,11,13H,4,9-10,12,22H2,1H3,(H,24,28)(H,25,26,27)/b7-3?,23-8+
InChIKeyCNFFJRNJMWRZTR-QKTKTLELSA-N
MW425.51 g/mol
LogP2.54
Rot. Bonds9

About N-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

N-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 154555042) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID154555042
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCc1csc2nc(C(=O)NCc3cccc(OCCC/N=C/C=CN)c3)[nH]c(=O)c12
InChIInChI=1S/C21H23N5O3S/c1-14-13-30-21-17(14)19(27)25-18(26-21)20(28)24-12-15-5-2-6-16(11-15)29-10-4-9-23-8-3-7-22/h2-3,5-8,11,13H,4,9-10,12,22H2,1H3,(H,24,28)(H,25,26,27)/b7-3?,23-8+
InChIKeyCNFFJRNJMWRZTR-QKTKTLELSA-N
XLogP2.54
TPSA122.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide;hydrochloride
CID 66769185
[2-[(3-ethoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methyl 4-(hydroxymethyl)benzoate
CID 59652104
N-[(3-methoxyphenyl)methyl]-4-oxo-5-[(2-phenylacetyl)amino]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652324
2-[4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxy]phenyl]acetic acid
CID 59652092
5-methyl-4-oxo-N-[[2-(oxolan-3-ylmethoxy)-4-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 69244958
5,6-dibromo-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652349
N-[(3-methoxyphenyl)methyl]-5-[[4-(methylcarbamoyl)phenyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652260
5-[[5-(hydroxymethyl)oxan-2-yl]methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66850781
(2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid
CID 66850711
5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851161
12-oxo-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 59379447
2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid
CID 66850769

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 154555042) is N-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is Cc1csc2nc(C(=O)NCc3cccc(OCCC/N=C/C=CN)c3)[nH]c(=O)c12.
What is the InChIKey of N-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is CNFFJRNJMWRZTR-QKTKTLELSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14-13-30-21-17(14)19(27)25-18(26-21)20(28)24-12-15-5-2-6-16(11-15)29-10-4-9-23-8-3-7-22/h2-3,5-8,11,13H,4,9-10,12,22H2,1H3,(H,24,28)(H,25,26,27)/b7-3?,23-8+.
What are the key properties of N-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
N-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(3-aminoprop-2-enylideneamino)propoxy]phenyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 154555042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).