carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate

C14H11N5O3S — CID 90929998

IUPACcarbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
SMILESNC(=O)OC(=O)c1nc(NCc2cccnc2)nc2ccsc12
InChIInChI=1S/C14H11N5O3S/c15-13(21)22-12(20)10-11-9(3-5-23-11)18-14(19-10)17-7-8-2-1-4-16-6-8/h1-6H,7H2,(H2,15,21)(H,17,18,19)
InChIKeyBHZLUNSPAXEHOM-UHFFFAOYSA-N
MW329.34 g/mol
LogP1.93
Rot. Bonds4

About carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate

carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 90929998) has the molecular formula C14H11N5O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namecarbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID90929998
Molecular FormulaC14H11N5O3S
Molecular Weight329.34 g/mol
Exact Mass329.06
IUPAC Namecarbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
SMILESNC(=O)OC(=O)c1nc(NCc2cccnc2)nc2ccsc12
InChIInChI=1S/C14H11N5O3S/c15-13(21)22-12(20)10-11-9(3-5-23-11)18-14(19-10)17-7-8-2-1-4-16-6-8/h1-6H,7H2,(H2,15,21)(H,17,18,19)
InChIKeyBHZLUNSPAXEHOM-UHFFFAOYSA-N
XLogP1.93
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(Pyridin-3-ylmethyl)-amino]-thieno[3,2-d]pyrimidine-4-carboxylic acid methyl-amide
CID 25230098
2-[(Pyridin-3-ylmethyl)-amino]-thieno[3,2-d]pyrimidine-4-carboxylic acid ethyl-amide
CID 25231167
2-[(5-fluoro-3-pyridinyl)methylamino]-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-4-carboxamide
CID 137538827
methyl 4-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]benzoate
CID 137538860
benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate
CID 150772474
benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate
CID 151077614
benzyl N-[(3R)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate
CID 153637838
Methyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate
CID 50907063
[2-[(2-Methoxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 137538633
(3-Methoxyazetidin-1-yl)-[2-[(2-methoxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]methanone
CID 137538664
N-cyclopropyl-2-[(2-methoxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidine-4-carboxamide
CID 137538981
2-[(2-methoxy-1-pyridin-3-ylethyl)amino]-N-(oxetan-3-yl)thieno[3,2-d]pyrimidine-4-carboxamide
CID 137539205

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate (CID 90929998) is carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate is NC(=O)OC(=O)c1nc(NCc2cccnc2)nc2ccsc12.
What is the InChIKey of carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is BHZLUNSPAXEHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3S/c15-13(21)22-12(20)10-11-9(3-5-23-11)18-14(19-10)17-7-8-2-1-4-16-6-8/h1-6H,7H2,(H2,15,21)(H,17,18,19).
What are the key properties of carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 329.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 90929998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).