2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate

C19H20N4O3S2 — CID 6733106

IUPAC2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
SMILESCc1csc2c(SCC(=O)NNC(=O)OCC(C)c3ccccc3)ncnc12
InChIInChI=1S/C19H20N4O3S2/c1-12(14-6-4-3-5-7-14)8-26-19(25)23-22-15(24)10-28-18-17-16(20-11-21-18)13(2)9-27-17/h3-7,9,11-12H,8,10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyQPMOZORWCWESEI-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.65
Rot. Bonds6

About 2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate

2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate (PubChem CID 6733106) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate.

Molecular Properties

Compound Name2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
PubChem CID6733106
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
SMILESCc1csc2c(SCC(=O)NNC(=O)OCC(C)c3ccccc3)ncnc12
InChIInChI=1S/C19H20N4O3S2/c1-12(14-6-4-3-5-7-14)8-26-19(25)23-22-15(24)10-28-18-17-16(20-11-21-18)13(2)9-27-17/h3-7,9,11-12H,8,10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyQPMOZORWCWESEI-UHFFFAOYSA-N
XLogP3.65
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The IUPAC name of 2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate (CID 6733106) is 2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate.
What is the SMILES notation for 2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The canonical SMILES for 2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate is Cc1csc2c(SCC(=O)NNC(=O)OCC(C)c3ccccc3)ncnc12.
What is the InChIKey of 2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The InChIKey is QPMOZORWCWESEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-12(14-6-4-3-5-7-14)8-26-19(25)23-22-15(24)10-28-18-17-16(20-11-21-18)13(2)9-27-17/h3-7,9,11-12H,8,10H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate has a molecular weight of 416.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate is sourced from PubChem (CID 6733106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).