[2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid

C33H29N5O3S — CID 146371633

IUPAC[2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid
SMILESCC(C)C(NC(=O)O)c1nc2cc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)sc2c(=O)[nH]1
InChIInChI=1S/C33H29N5O3S/c1-21(2)28(36-32(40)41)30-35-25-18-27(42-29(25)31(39)37-30)26-19-38(20-34-26)33(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-21,28,36H,1-2H3,(H,40,41)(H,35,37,39)
InChIKeyPUKKKAOGMQVRFL-UHFFFAOYSA-N
MW575.69 g/mol
LogP6.65
Rot. Bonds8

About [2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid

[2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid (PubChem CID 146371633) has the molecular formula C33H29N5O3S and a molecular weight of 575.69 g/mol. Its IUPAC name is [2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid.

Molecular Properties

Compound Name[2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid
PubChem CID146371633
Molecular FormulaC33H29N5O3S
Molecular Weight575.69 g/mol
Exact Mass575.20
IUPAC Name[2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid
SMILESCC(C)C(NC(=O)O)c1nc2cc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)sc2c(=O)[nH]1
InChIInChI=1S/C33H29N5O3S/c1-21(2)28(36-32(40)41)30-35-25-18-27(42-29(25)31(39)37-30)26-19-38(20-34-26)33(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-21,28,36H,1-2H3,(H,40,41)(H,35,37,39)
InChIKeyPUKKKAOGMQVRFL-UHFFFAOYSA-N
XLogP6.65
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid?
The IUPAC name of [2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid (CID 146371633) is [2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid.
What is the SMILES notation for [2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid?
The canonical SMILES for [2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid is CC(C)C(NC(=O)O)c1nc2cc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)sc2c(=O)[nH]1.
What is the InChIKey of [2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid?
The InChIKey is PUKKKAOGMQVRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O3S/c1-21(2)28(36-32(40)41)30-35-25-18-27(42-29(25)31(39)37-30)26-19-38(20-34-26)33(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-21,28,36H,1-2H3,(H,40,41)(H,35,37,39).
What are the key properties of [2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid?
[2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid has a molecular weight of 575.69 g/mol, XLogP of 6.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[4-oxo-6-(1-tritylimidazol-4-yl)-3H-thieno[3,2-d]pyrimidin-2-yl]propyl]carbamic acid is sourced from PubChem (CID 146371633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).